D617 (CHEBI:83528)

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ChEBI Name	D617

ChEBI ID	CHEBI:83528

Definition	A nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C17H26N2O2

Net Charge

Average Mass

290.40050

Monoisotopic Mass

290.19943

InChI

InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3

InChIKey

WLOBUUJURNEQCL-UHFFFAOYSA-N

SMILES

CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	drug metabolite marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.

ChEBI Ontology
Outgoing	D617 (CHEBI:83528) has role drug metabolite (CHEBI:49103) D617 (CHEBI:83528) has role marine xenobiotic metabolite (CHEBI:83399) D617 (CHEBI:83528) is a dimethoxybenzene (CHEBI:51681) D617 (CHEBI:83528) is a nitrile (CHEBI:18379) D617 (CHEBI:83528) is a secondary amino compound (CHEBI:50995)

IUPAC Name

2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile

Synonyms	Sources
2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	ChemIDplus
3,4-dimethoxy-α-(3-(methylamino)propyl)-α-(1-methylethyl)benzeneacetonitrile	ChemIDplus
3-(3,4-dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrile	ChemIDplus

Last Modified

18 November 2014