Molecule ID: 93168

IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile

Description: The molecule is 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. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a secondary amino compound.

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

SELFIES: [C][N][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C]

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

Molecular Properties:
- Polar Surface Area: 54.3 Ų
- LogP: 1.4