[2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine

• ChemBase ID: 165708
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: c1cc(ccc1C(C1=CCCCC1)CN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(C1=CCCCC1)CN(C)C
• InChI: InChI=1S/C17H25NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h7,9-12,17H,4-6,8,13H2,1-3H3
• InChIKey: OARSYJZOOXFPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine
• Synonyms: β-1-Cyclohexen-1-yl-4-methoxy-N,N-dimethylbenzeneethanamine; (+/-)-β-1-Cyclohexen-1-yl-4-methoxy-N,N-dimethylbenzeneethanamine; Dehydro Venlafaxine

Database IDs

• CAS Number: 93413-57-1
• PubChem SID: 162259841
• PubChem CID: 13520348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2609256
• LogD (pH = 7.4): 1.6479812
• Log P: 3.6065936
• Molar Refractivity: 82.2909 cm^3
• Polarizability: 31.864979 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - D230580

Degradation product of Venlafaxine. Venlafaxine impurity.

REFERENCES

• Haskins, J., et al.: Eur. J. Pharmacol., 115, 139 (1985)
• Muth, E., et al.: Biochem. Pharmacol., 35, 4493 (1985)
• Rudorfer, M., et al.: Drugs, 37, 713 (1985)
• Klamerus, K., et al.: J. Clin. Pharmacol., 32, 716 (1985)