4-[bis(2H3)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile

• ChemBase ID: 164702
• Molecular Formular: C17H18ClN3
• Molecular Mass: 299.79792
• Monoisotopic Mass: 299.11892527
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)(CCN(C)C)C#N
• Canonical SMILES: N#CC(c1ccccn1)(c1ccc(cc1)Cl)CCN(C)C
• InChI: InChI=1S/C17H18ClN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: XWFSLFHFPQWKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(^2H₃)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile
• IUPAC Traditional name: 4-[bis(^2H₃)methylamino]-2-(4-chlorophenyl)-2-(pyridin-2-yl)butanenitrile
• Synonyms: α-(4-Chlorophenyl)-α-[2-(dimethylamino-d6)ethyl]-2-pyridineacetonitrile; α-(p-Chlorophenyl)-α-[2-(dimethylamino-d6)ethyl]-2-pyridineacetonitrile; Chlorpheniramine Nitrile-d6

Database IDs

• PubChem SID: 162258837
• PubChem CID: 71314833

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6651169
• LogD (pH = 7.4): 2.4368305
• Log P: 3.3906066
• Molar Refractivity: 96.5422 cm^3
• Polarizability: 33.295525 Å^3
• Polar Surface Area: 39.92 Å^2

DETAILS

Toronto Research Chemicals - C424317

Labelled Chlorpheniramine (C424300) impurity.