Summary

IMPPAT Phytochemical identifier: IMPHY015296

Phytochemical name: Phenethyl anthranilate

Synonymous chemical names:
2-phenyl ethyl anthranilate, 2-phenylethyl anthranilate, phenylethyl anthranilate, phenylethylanthranilate

External chemical identifiers:
CID:8615, ChEMBL:CHEMBL1488668, ZINC:ZINC000001693901, FDASRS:8HBK71OD81, SureChEMBL:SCHEMBL446803

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Chemical structure information

SMILES:
O=C(c1ccccc1N)OCCc1ccccc1

InChI:
InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2

InChIKey:
PXWNBAGCFUDYBE-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6N)))))))OCCcccccc6

Functional groups:
cC(=O)OC, cN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Anthranillic acid derivatives

NP-Likeness score: -0.238

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Chemical structure download