Diphenylamine
PubChem CID: 11487
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| Compound Synonyms | Diphenylamine, N-Phenylaniline, 122-39-4, N,N-DIPHENYLAMINE, N-Phenylbenzenamine, Anilinobenzene, N-Phenylbenzeneamine, Phenylaniline, Scaldip, Big Dipper, Benzenamine, N-phenyl-, Styrenated diphenylamine, Aniline, N-phenyl-, No-Scald, Benzene, anilino-, Difenylamin, Deccoscald 282, Naugalube 428L, N-Fenylanilin, Shield DPA, No-Scald DPA 283, Benzene, (phenylamino)-, (phenylamino)benzene, Caswell No. 398, DIPHENYL-AMINE, No scald, C.I. 10355, C6H5-NH-C6H5, CCRIS 4699, CHEBI:4640, N-Phenylbenzenamine, styrenated, NSC 215210, HSDB 1108, UNII-9N3CBB0BIQ, 9N3CBB0BIQ, DFA, EINECS 204-539-4, MFCD00003014, EPA Pesticide Chemical Code 038501, CI 10355, DTXSID4021975, AI3-00781, NSC-215210, DTXCID001975, EC 204-539-4, Difenylamin [Czech], DIPHENYL AMINE, N-Fenylanilin [Czech], 25656-57-9, CAS-122-39-4, Diphenylamine indicator, DIPHENYLAMINE, ACS, phenyl aniline, Anilino-Benzene, n-phenyl-aniline, N-phenylbenzamine, N-(phenyl)aniline, n,n-diphenyl amine, EINECS 270-485-3, N,N-di-phenylamine, n-phenyl-benzenamine, Diphenylamine, p.a., (phenylamino)-Benzene, No scald dpa 283, Ph2NH, Diphenylamine, >=98%, WLN: RMR, Diphenylamine, ACS grade, N-Phenylbenzenamine, 9CI, SCHEMBL229, DIPHENYLAMINE [MI], Epitope ID:115002, Oprea1_815288, MLS002152913, BIDD:ER0338, CHEMBL38688, QSPL 033, SCHEMBL3685153, SCHEMBL6255037, SCHEMBL7527678, SCHEMBL10932134, 2-Biphenylyl-N-pyridyl-Acetamide, N,N-DIPHENYLAMINE [HSDB], HMS1788N11, HMS3034E05, Tox21_201611, Tox21_301026, NSC215210, STK301666, Diphenylamine, ACS reagent, >=99%, Diphenylamine, ReagentPlus(R), 99%, AKOS000119099, NC-0220, USEPA/OPP Pesticide Code: 038501, NCGC00090889-01, NCGC00090889-02, NCGC00090889-03, NCGC00090889-04, NCGC00090889-05, NCGC00254928-01, NCGC00259160-01, AC-16417, SMR000777939, Diphenylamine 10 microg/mL in Cyclohexane, D0872, D1229, Diphenylamine 100 microg/mL in Acetonitrile, NS00010366, Diphenylamine, Vetec(TM) reagent grade, 98%, EN300-18732, Diphenylamine 1000 microg/mL in Dichloromethane, Diphenylamine, PESTANAL(R), analytical standard, A804887, AE-641/01947044, Q412265, Z90121252, F2190-0411, Diphenylamine, puriss. p.a., redox indicator, ACS reagent, reag. Ph. Eur., >=98% (GC), InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13, 204-539-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | cccccc6))Ncccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used for control of superficial scald in stored apples Diphenylamine is the organic compound with the formula (C6H5)2NH. It is a colourless solid, but samples are often yellow due to oxidized impurities., It is a weak base, with a KB of 10?14. With strong acids, it forms the water soluble salt. Diphenylamine is found in many foods, some of which are wild celery, tea, lemon, and garden onion. |
| Scaffold Graph Node Level | C1CCC(NC2CCCCC2)CC1 |
| Classyfire Subclass | Aniline and substituted anilines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22310, n.a., Q99714, Q96KQ7, P31749, P31751, Q99683, O14965, Q96GD4, P15056, P00533, P04626, Q15303, Q05397, P07332, P49841, P08069, O14920, Q08881, P52333, P45983, P49137, Q16539, Q13153, Q13177, Q15118, P42336, P48736, O00329, P11309, O43353, Q13464, O00141, P43405, P35503, Q9HAW9, P80244, P01215, P27695, P10275, P19838, P05412 |
| Iupac Name | N-phenylaniline |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT149 |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Aniline and substituted anilines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H11N |
| Scaffold Graph Node Bond Level | c1ccc(Nc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMBHHRLKUKUOEG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -3.898 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.22 |
| Synonyms | (Phenylamino)-benzene, (phenylamino)benzene, 2-Biphenylyl-N-pyridyl-acetamide, 2-Biphenylyl-N-pyridylacetamide, Acetamide, 2-biphenylyl-N-pyridyl-, Aniline, n-phenyl-, Anilino-benzene, Anilinobenzene, Benzenamine, n-phenyl-, Benzenamine, n-phenyl-, styrenated, Benzene, (phenylamino)-, Benzene, anilino-, Big dipper, C6H5-NH-C6H5, Deccoscald 282, DFA, Difenylamin, Diphenpyramide, Diphenyl-amine, Diphenylamine indicator, Diphenylamine, acs, Diphenylamine, reaction product with 2,2,4-trimethylpentene, N-fenylanilin, N-Phenyl-aniline, N-Phenyl-benzenamine, N-phenylaniline, N-phenylbenzenamine, N-Phenylbenzenamine, 9CI, N-phenylbenzenamine, styrenated, N-phenylbenzeneamine, N,n-diphenylamine, Naugalube 428L, No scald, No scald dpa 283, No-scald, No-Scald DPA 283, Phenylaniline, Poly(diphenylamine), Pyridyl-biphenylyl-acetamide, Scaldip, Shield dpa, Styrenated diphenylamine, Styrene, reaction product with diphenylamine, (Phenylamino)benzene, DPA, N,N-Diphenylamine, N-Phenylbenzenamine, (phenylamino)-Benzene, anilino-Benzene, Benzenamine, N-phenyl-, styrenated, N-Fenylanilin, N-Phenylbenzenamine, 9ci, N-Phenylbenzenamine, styrenated, N-Phenylbenzeneamine, Naugalube 428l, no Scald, no Scald dpa 283, NO-Scald, NO-Scald dpa 283, diphenylamine |
| Substituent Name | Monocyclic benzene moiety, Secondary amine, Hydrocarbon derivative, Organonitrogen compound, Amine, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cNc |
| Compound Name | Diphenylamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 169.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 169.22 |
| 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 | -3.645284323076923 |
| Inchi | InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H |
| Smiles | C1=CC=C(C=C1)NC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aniline and substituted anilines |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 8. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 9. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 10. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20518303 - 12. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all