4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile

• ChemBase ID: 171822
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: C(C(CN(C)C)C)(c1ccccc1)(c1ccccc1)C#N
• Canonical SMILES: CC(C(c1ccccc1)(c1ccccc1)C#N)CN(C)C
• InChI: InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3
• InChIKey: WDEAKMXEZRUYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-(dimethylamino)-3-methyl-2,2-diphenylbutanenitrile
• Synonyms: α-[2-(Dimethylamino)-1-methylethyl]-α-phenylbenzeneacetonitrile; Butyronitrile, 4-(Dimethylamino)-3-methyl-2,2-diphenylbutyronitrile; 2,2-Diphenyl-3-methyl-4-(dimethylamino)butyronitrile; NSC 9993; Tuso-Blandin; Iso Methadone Nitrile

Database IDs

• CAS Number: 6293-01-2
• PubChem SID: 164227732
• PubChem CID: 44861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9470128
• LogD (pH = 7.4): 2.647609
• Log P: 3.983357
• Molar Refractivity: 98.7379 cm^3
• Polarizability: 34.25317 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I821300

An intermediate of Isomethadone (Isoamidone).

REFERENCES

• Unterhalt, B., et al.: Pharmaceutica, 68, 229 (2000)