1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl](3,3,4,4,5,5-2H6)cyclohexan-1-ol

• ChemBase ID: 179477
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C
• InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
• InChIKey: PNVNVHUZROJLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl](3,3,4,4,5,5-^2H₆)cyclohexan-1-ol
• IUPAC Traditional name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl](3,3,4,4,5,5-^2H₆)cyclohexan-1-ol
• Synonyms: 1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol-d6; D,L-Venlafaxine-d6

Database IDs

• PubChem SID: 164235387
• PubChem CID: 45040682

CALCULATED PROPERTIES

• Acid pKa: 14.420212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.412785
• LogD (pH = 7.4): 1.221672
• Log P: 2.7385228
• Molar Refractivity: 83.0242 cm^3
• Polarizability: 32.606747 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 67-69°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - V119997

Labelled Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Venlafaxine is used as an antidepressant.