4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol

• ChemBase ID: 166617
• Molecular Formular: C33H50N2O4
• Molecular Mass: 538.7611
• Monoisotopic Mass: 538.37705809
• SMILES: c1c(c(ccc1C(C1(CCCCC1)O)CN(C)C)O)Cc1cc(ccc1O)C(C1(CCCCC1)O)CN(C)C
• Canonical SMILES: CN(CC(C1(O)CCCCC1)c1ccc(c(c1)Cc1cc(ccc1O)C(C1(O)CCCCC1)CN(C)C)O)C
• InChI: InChI=1S/C33H50N2O4/c1-34(2)22-28(32(38)15-7-5-8-16-32)24-11-13-30(36)26(19-24)21-27-20-25(12-14-31(27)37)29(23-35(3)4)33(39)17-9-6-10-18-33/h11-14,19-20,28-29,36-39H,5-10,15-18,21-23H2,1-4H3
• InChIKey: FBAYPDCBRZOERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol
• IUPAC Traditional name: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-({5-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]-2-hydroxyphenyl}methyl)phenol
• Synonyms: 2,2'-methylenebis[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; O-Desmethyl Venlafaxine Dimer

Database IDs

• CAS Number: 1187545-62-5
• PubChem SID: 162260750
• PubChem CID: 44229989

CALCULATED PROPERTIES

• Acid pKa: 8.0333395
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9524858
• LogD (pH = 7.4): 2.3037813
• Log P: 4.0541496
• Molar Refractivity: 160.763 cm^3
• Polarizability: 62.4082 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D296530

A dimer impurity of O-Desmethyl Venlaxafine (D296500).