Summary

IMPPAT Phytochemical identifier: IMPHY012144

Phytochemical name: 1-Methyl-3-propylbenzene

Synonymous chemical names:
1-methyl-3-propylbenzene

External chemical identifiers:
CID:14092, ZINC:ZINC000001699437, FDASRS:I0ZJ4I1KOV, SureChEMBL:SCHEMBL168757, MolPort-006-112-891

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Chemical structure information

SMILES:
CCCc1cccc(c1)C

InChI:
InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3

InChIKey:
QUEBYVKXYIKVSO-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6)C

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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: Phenylpropanes

NP-Likeness score: -0.755

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Chemical structure download