Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001892

Phytochemical name: Diphenylamine

Synonymous chemical names:
diphenylamine

External chemical identifiers:
CID:CID_11487, ChEMBL:CHEMBL38688, ChEBI:CHEBI:4640, ZINC:ZINC000000967716, FDASRS:9N3CBB0BIQ, SureChEMBL:SCHEMBL229, MolPort-001-641-019

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Chemical structure information

SMILES:
c1ccc(cc1)Nc1ccccc1

InChI:
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

InChIKey:
DMBHHRLKUKUOEG-UHFFFAOYSA-N

DeepSMILES:
cccccc6))Ncccccc6

Functional groups:
cNc

Link to spectral information:
MSBNK-Keio_Univ-KO002682, MSBNK-Keio_Univ-KO002683, MSBNK-Keio_Univ-KO002684, MSBNK-Keio_Univ-KO002685, MSBNK-Keio_Univ-KO002686, MSBNK-LCSB-LU030004, MSBNK-LCSB-LU030002, MSBNK-LCSB-LU030003, MSBNK-Eawag-EQ309209, MSBNK-LCSB-LU030005, MSBNK-LCSB-LU030006, MSBNK-LCSB-LU030001, MSBNK-Eawag-EQ309208, MSBNK-Eawag-EQ309205_2, MSBNK-Eawag-EQ309206_2, MSBNK-Eawag-EQ309206, MSBNK-Eawag-EQ309205, MSBNK-Eawag-EQ309204_2, MSBNK-Eawag-EQ309204, MSBNK-Eawag-EQ309203_2, MSBNK-Eawag-EQ309203, MSBNK-Eawag-EQ309202_2, MSBNK-Eawag-EQ309202, MSBNK-Eawag-EQ309201_2, MSBNK-Eawag-EQ309201, MSBNK-CASMI_2016-SM808601, MSBNK-Eawag-EQ309207

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Nc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(NC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Aniline and substituted anilines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.658

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Chemical structure download