Dimethyl anthranilate
PubChem CID: 6826
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| Compound Synonyms | Methyl 2-(methylamino)benzoate, 85-91-6, Dimethyl anthranilate, METHYL N-METHYLANTHRANILATE, Methyl methylaminobenzoate, Methyl methanthranilate, Methyl methylanthranilate, Methyl N-methyl anthranilate, Benzoic acid, 2-(methylamino)-, methyl ester, N-Methylanthranilic acid, methyl ester, 2-Methylaminomethyl benzoate, Methyl o-(methylamino)benzoate, Methyl N-methyl-o-anthranilate, Methyl-N-methylanthranilate, Methyl 2-methylaminobenzoate, Anthranilic acid, N-methyl-, methyl ester, FEMA No. 2718, 2-Methylaminobenzoic acid methyl ester, NSC 9406, CCRIS 2846, Dimethyl anthranilate (natural), HSDB 2784, EINECS 201-642-6, N-Methyl methyl anthranilate, BRN 0607217, UNII-5Z37T562P9, AI3-03340, NSC-9406, MFCD00017183, 5Z37T562P9, methyl o-methylaminobenzoate, methyl N-methyl anthranylate, Methyl benzoate, 2-methylamino, DTXSID1052581, CHEBI:142267, Methyl-2-(N-methylamino)benzoate, 2-methylamino-benzoic acid methyl ester, N-Methyl-2-aminobenzoic Acid Methyl Ester, Me N-methylanthranilate, Me N-methylanthranylate, Methyl m-methylanthranilate, WLN: 1OVR BM1, MLS000515990, SCHEMBL165559, CHEMBL1409791, DTXCID8031154, Methyl N-Methyl-2-aminobenzoate, FEMA 2718, NSC9406, HMS2270P23, DIMETHYL ANTHRANILATE [FCC], CS-M1144, STR05066, Dimethyl anthranilate, >=97%, FG, BBL027832, STL371245, aniline, 2-methoxycarbonyl-N-methyl-, N-Methylanthranilic Acid Methyl Ester, AKOS000121438, SB75761, 2-(methylamino)benzoic acid methyl ester, NCGC00246977-01, Dimethyl anthranilate, analytical standard, FM106388, HY-76705, METHYL N-METHYLANTHRANILATE [HSDB], SMR000112458, SY048962, DB-076484, METHYL N-METHYL ANTHRANILATE [FHFI], Dimethyl anthranilate, natural, >=98%, FG, M0155, NS00012938, Benzoic acid, o-(methylamino)-, methyl ester, EN300-16144, Q27263085, Z53836967, F1943-0188, Methyl N-methylanthranilate, technical, >=95.0% (GC), BENZOIC ACID METHYL ESTER,2-METHYLAMINO (N-METHYL-ANTHRANILIC ACID METHYL ESTER), InChI=1/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H, 201-642-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | COC=O)cccccc6NC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Constituent of mandarin peel oil (Citrus madurensis), petitgrain oil and other citrus subspecies oils. Flavouring agent. Methyl N-methylanthranilate is found in sweet orange and citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q13315, P06746, Q96QE3, P83916, P17405, P63092 |
| Iupac Name | methyl 2-(methylamino)benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT48, NPT524, NPT59 |
| Xlogp | 2.3 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVOWHGSUZUUUDR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.689 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 2.142 |
| Synonyms | 2-methylamino-benzoic acid methyl ester, 2-Methylaminobenzoic acid methyl ester, Anthranilic acid, n-methyl-, methyl ester, Benzoic acid, 2-(methylamino)-, methyl ester, Dimethyl anthranilate, FEMA 2718, Methyl 2-(methylamino)benzoate, Methyl 2-methylaminobenzoate, Methyl benzoate, 2-methylamino, Methyl methanthranilate, Methyl methylaminobenzoate, Methyl methylanthranilate, Methyl n-methyl anthranilate, Methyl n-methyl-o-anthranilate, Methyl N-methylanthranilate, Methyl o-(methylamino)benzoate, Methyl-2-(N-methylamino)benzoate, Methyl-n-methylanthranilate, N-methyl methyl anthranilate, N-methylanthranilic acid, methyl ester, 2-Methylaminomethyl benzoate, Methyl N-methyl anthranylate, N-Methylanthranilic acid, methyl ester, 2-Methylaminobenzoate methyl ester, 2-Methylaminomethyl benzoic acid, Dimethyl anthranilic acid, Methyl methanthranilic acid, Methyl methylaminobenzoic acid, Methyl methylanthranilic acid, Methyl N-methyl anthranylic acid, N-Methylanthranilate, methyl ester, Methyl N-methylanthranilic acid, 2-methylamino-Benzoic acid methyl ester, Anthranilic acid, N-methyl-, methyl ester, Methyl N-methyl anthranilate, Methyl N-methyl-O-anthranilate, Methyl O-(methylamino)benzoate, Methyl-N-methylanthranilate, N-Methyl methyl anthranilate, Methyl 2-(methylamino)benzoic acid, dimethyl anthranilate, methyl n-methyl anthranilate, methyl n-methylanthranilate, methyl-n-methylanthranilate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cNC |
| Compound Name | Dimethyl anthranilate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.079 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 165.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 165.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6426903999999998 |
| Inchi | InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 |
| Smiles | CNC1=CC=CC=C1C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 14. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701026 - 15. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698819 - 16. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700766 - 17. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p - 22. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150 - 32. Outgoing r'ship
FOUND_INto/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084 - 33. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084 - 34. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 36. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
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FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all