Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008365

Phytochemical name: N-Phenyl-2-naphthylamine

Synonymous chemical names:
n-phenyl-2-naphthylamine

External chemical identifiers:
CID:CID_8679, ChEMBL:CHEMBL1543632, ChEBI:CHEBI:34877, ZINC:ZINC000001669780, FDASRS:456KT854AJ, SureChEMBL:SCHEMBL38433, MolPort-000-514-795

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Chemical structure information

SMILES:
c1ccc(cc1)Nc1ccc2c(c1)cccc2

InChI:
InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

InChIKey:
KEQFTVQCIQJIQW-UHFFFAOYSA-N

DeepSMILES:
cccccc6))Ncccccc6)cccc6

Functional groups:
cNc

Link to spectral information:
MSBNK-CASMI_2016-SM836601, MSBNK-Eawag-EQ1090101, MSBNK-Eawag-EQ1090102, MSBNK-Eawag-EQ1090103, MSBNK-Eawag-EQ1090104, MSBNK-Eawag-EQ1090105, MSBNK-Eawag-EQ1090106, MSBNK-Eawag-EQ1090107, MSBNK-Eawag-EQ1090108, MSBNK-Eawag-EQ1090109, MSBNK-UFZ-UA002801, MSBNK-UFZ-UA002803

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Nc2ccc3ccccc3c2)cc1

Scaffold Graph/Node level:
C1CCC(NC2CCC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.794

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Chemical structure download