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CHEBI:83528 - D617

ChEBI IDCHEBI:83528
ChEBI NameD617
Stars
DefinitionA 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.
Last Modified18 November 2014
DownloadsMolfile
FormulaC17H26N2O2
Net Charge0
Average Mass290.407
Monoisotopic Mass290.19943
SMILESCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=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
InChIKeyWLOBUUJURNEQCL-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
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  Source
2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrileChemIDplus
3-(3,4-dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrileChemIDplus
3,4-dimethoxy-α-(3-(methylamino)propyl)-α-(1-methylethyl)benzeneacetonitrileChemIDplus
Registry NumbersSources
Reaxys:2751750Reaxys
CAS:34245-14-2ChemIDplus
Citations