Summary

IMPPAT Phytochemical identifier: IMPHY001452

Phytochemical name: 1-Allyl-2-methylbenzene

Synonymous chemical names:
1-methyl-2-(2-propenyl)-benzene

External chemical identifiers:
CID:15317, ZINC:ZINC000001699435, SureChEMBL:SCHEMBL87998, MolPort-001-756-683

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Chemical structure information

SMILES:
C=CCc1ccccc1C

InChI:
InChI=1S/C10H12/c1-3-6-10-8-5-4-7-9(10)2/h3-5,7-8H,1,6H2,2H3

InChIKey:
SVIHJJUMPAUQNO-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6C

Functional groups:
C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Toluenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: -0.2

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Chemical structure download