Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018123

Phytochemical name: 4-(Diethylamino)benzonitrile

Synonymous chemical names:
4-(Diethylamino)benzonitrile

External chemical identifiers:
CID:CID_76134, Molport-002-910-339

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Chemical structure information

SMILES:
CCN(c1ccc(cc1)C#N)CC

InChI:
InChI=1S/C11H14N2/c1-3-13(4-2)11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3

InChIKey:
KMLGFOAKCYHXCQ-UHFFFAOYSA-N

DeepSMILES:
CCNcccccc6))C#N))))))CC

Functional groups:
cC#N, cN(C)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: Benzonitriles

NP-Likeness score: -1.867

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Chemical structure download