1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl]cyclohexan-1-ol

• ChemBase ID: 167246
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CNCCc1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNCC(C1(O)CCCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO3/c1-27-21-10-6-19(7-11-21)14-17-25-18-23(24(26)15-4-3-5-16-24)20-8-12-22(28-2)13-9-20/h6-13,23,25-26H,3-5,14-18H2,1-2H3
• InChIKey: LZUSDEPYNTZFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl]cyclohexan-1-ol
• Synonyms: 1-[1-(4-Methoxyphenyl)]-2-[((2-(4-methoxyphenyl)ethyl)amino)ethyl]cyclohexanol; D,L-N,N-Didesmethyl-N-(4-methoxyphenethyl) Venlafaxine

Database IDs

• CAS Number: 1329795-88-1
• PubChem SID: 162261379
• PubChem CID: 71316032

CALCULATED PROPERTIES

• Acid pKa: 14.42057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9917951
• LogD (pH = 7.4): 1.6920696
• Log P: 4.210938
• Molar Refractivity: 113.5603 cm^3
• Polarizability: 44.64629 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D441150

An impurity of Venlafaxine (V120000).