1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl](2H3)methylamino}ethyl]cyclohexan-1-ol

• ChemBase ID: 166563
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN(CCc1ccc(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(cc1)CCN(CC(C1(O)CCCCC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H35NO3/c1-26(18-15-20-7-11-22(28-2)12-8-20)19-24(25(27)16-5-4-6-17-25)21-9-13-23(29-3)14-10-21/h7-14,24,27H,4-6,15-19H2,1-3H3
• InChIKey: CJLLEDVZZJHJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl](^2H₃)methylamino}ethyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)-2-{[2-(4-methoxyphenyl)ethyl](^2H₃)methylamino}ethyl]cyclohexan-1-ol
• Synonyms: 1-[1-(4-methoxyphenyl)-2-[N-(methyl-d3)-N-[(4-methoxyphenyl)ethyl]amino]ethyl]cyclohexanol; rac N-Desmethyl-N-(4-methoxyphenethyl) Venlafaxine-d3

Database IDs

• PubChem SID: 162260696
• PubChem CID: 71315781

CALCULATED PROPERTIES

• Acid pKa: 14.420205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2057035
• LogD (pH = 7.4): 2.481041
• Log P: 4.5939856
• Molar Refractivity: 118.855 cm^3
• Polarizability: 46.491028 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D293032

A labelled impurity of Venlafaxine (V120000).