Methyl N,N-dimethylanthranilate
PubChem CID: 82336
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| Compound Synonyms | Methyl 2-(dimethylamino)benzoate, 10072-05-6, Methyl N,N-dimethylanthranilate, N,N-Dimethylanthranilic acid methyl ester, Benzoic acid, 2-(dimethylamino)-, methyl ester, METHYL 2-DIMETHYLAMINOBENZOATE, UNII-77LQP0681T, 77LQP0681T, EINECS 233-202-4, NSC-97545, AI3-05573, FEMA NO. 4169, Anthranilic acid, N,N-dimethyl-, methyl ester, DTXSID10143477, NSC 97545, METHYL O-(DIMETHYLAMINO)BENZOATE, METHYL N,N-DIMETHYLANTHRANILATE [FHFI], methyl dimethyl anthranilate, MFCD00025858, 2-(Dimethylamino)benzoic acid methyl ester, SCHEMBL43644, methyl 2-dimethylamino-benzoate, DTXCID7065968, methyl N,N-dimethyl anthranilate, Methyl N,N-dimethylanthranilic acid, NSC97545, AKOS005207048, aniline, 2-methoxycarbonyl-N,N-dimethyl-, AS-66959, Anthranilic acid,N-dimethyl-, methyl ester, CS-0313334, D0675, NS00021434, D89698, Q27266593 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | COC=O)cccccc6NC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Methyl n,n-dimethylanthranilate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Methyl n,n-dimethylanthranilate is slightly soluble (in water) and a moderately basic compound (based on its pKa). Methyl n,n-dimethylanthranilate is a fruity, leaf, and orange tasting compound found in fig, which makes methyl n,n-dimethylanthranilate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(dimethylamino)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZCNSBHAIPOWHJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Anthranilic acid, n,n-dimethyl-, methyl ester, Benzoic acid, 2-(dimethylamino)-, methyl ester, Methyl 2-(dimethylamino)benzoate, methyl-n,n-dimethyl-anthranilate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cN(C)C |
| Compound Name | Methyl N,N-dimethylanthranilate |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 |
| Smiles | CN(C)C1=CC=CC=C1C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1556745 - 2. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all