[2-cyclohexyl-2-(4-methoxyphenyl)ethyl]dimethylamine

• ChemBase ID: 166039
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: c1cc(ccc1C(C1CCCCC1)CN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CCCCC1)CN(C)C
• InChI: InChI=1S/C17H27NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h9-12,14,17H,4-8,13H2,1-3H3
• InChIKey: RELISZWQPGCXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-cyclohexyl-2-(4-methoxyphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-cyclohexyl-2-(4-methoxyphenyl)ethyl]dimethylamine
• Synonyms: Deoxy Venlafaxine

Database IDs

• CAS Number: 1076199-92-2
• PubChem SID: 162260172
• PubChem CID: 15345869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.63950866
• LogD (pH = 7.4): 1.9606295
• Log P: 4.012173
• Molar Refractivity: 81.4409 cm^3
• Polarizability: 32.01892 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: Pale Yellow Thick Gel

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D288300

Venlafaxine impurity.