2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile

• ChemBase ID: 161991
• Molecular Formular: C16H24ClN3
• Molecular Mass: 293.83486
• Monoisotopic Mass: 293.16587546
• SMILES: c1c(ccc(c1)C(CCN(C)C)(CCN(C)C)C#N)Cl
• Canonical SMILES: CN(CCC(c1ccc(cc1)Cl)(C#N)CCN(C)C)C
• InChI: InChI=1S/C16H24ClN3/c1-19(2)11-9-16(13-18,10-12-20(3)4)14-5-7-15(17)8-6-14/h5-8H,9-12H2,1-4H3
• InChIKey: WHQXETBOFLTSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile
• Synonyms: 2-(4-Chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile; α,α-Bis[2-(dimethylamino)ethyl]-4-chlorophenylacetonitrile

Database IDs

• PubChem SID: 162256126
• PubChem CID: 20111736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8547032
• LogD (pH = 7.4): 0.66427195
• Log P: 2.8052614
• Molar Refractivity: 86.7382 cm^3
• Polarizability: 33.499718 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B429800

Chlorpeniramine intermediate.