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

• ChemBase ID: 165338
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1c(c(cc(c1)C(CCCNC)(C(C)C)C#N)OC)OC
• Canonical SMILES: CNCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile
• Synonyms: 3,4-Dimethoxy-α-[3-(methylamino)propyl]-α-(1-methylethyl)benzeneacetonitrile; 1-Isopropyl-1-N-methylpropylamino-(3,4-dimethoxyphenyl)acetonitrile; 2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-(methylamino)valeronitrile; N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine; rac D 617 (Verapamil Metabolite)

Database IDs

• CAS Number: 34245-14-2
• PubChem SID: 162259471
• PubChem CID: 93168

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2728471
• LogD (pH = 7.4): 0.07402582
• Log P: 2.962346
• Molar Refractivity: 85.0592 cm^3
• Polarizability: 33.304375 Å^3
• Polar Surface Area: 54.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D100050

A metabolite of Verapamil (V125000).

REFERENCES

• Jones, O., et al.: Environ. Sci. Technol., 41, 5085 (2007)