4-(dimethylamino)-2,2-diphenylpentanenitrile

• ChemBase ID: 166654
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: C(CC(C)N(C)C)(c1ccccc1)(c1ccccc1)C#N
• Canonical SMILES: CC(N(C)C)CC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3
• InChIKey: GJJQIGFCGLPOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2,2-diphenylpentanenitrile
• IUPAC Traditional name: 4-(dimethylamino)-2,2-diphenylpentanenitrile
• Synonyms: 4-(Dimethylamino)-2,2-diphenylvaleronitrile; 2,2-Diphenyl-4-(dimethylamino)valeronitrile; NSC 2089; NSC 50382; rac-2-Despropionyl 2-Cyano Methadone(Methadone Nitrile)

Database IDs

• CAS Number: 125-79-1
• PubChem SID: 162260787
• PubChem CID: 31331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9879518
• LogD (pH = 7.4): 2.683717
• Log P: 4.0349593
• Molar Refractivity: 98.6851 cm^3
• Polarizability: 34.253246 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 88-90°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D297255

Intermediate in the production of Methadone.

REFERENCES

• Gerber, N., et al.: J. Pharmacol. Exp. Ther., 200, 487 (1977)
• Brine, G., et al.: J. Pharm. Sci., 72, 700 (1977)