4-{2-[bis(2H3)methylamino]-1-cyclohexylethyl}phenol

• ChemBase ID: 165890
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: c1cc(ccc1C(C1CCCCC1)CN(C)C)O
• Canonical SMILES: CN(CC(c1ccc(cc1)O)C1CCCCC1)C
• InChI: InChI=1S/C16H25NO/c1-17(2)12-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h8-11,13,16,18H,3-7,12H2,1-2H3
• InChIKey: BKCFZQQZVCEESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[bis(^2H₃)methylamino]-1-cyclohexylethyl}phenol
• IUPAC Traditional name: 4-{2-[bis(^2H₃)methylamino]-1-cyclohexylethyl}phenol
• Synonyms: 4-[1-Cyclohexyl-2-[(dimethyl-d6)amino]ethyl]phenol; Cyclohexyl-4-hydroxy-N,N-(dimethyl-d6)benzeneethanamine; rac Deoxy-O-desmethyl Venlafaxine-d6

Database IDs

• PubChem SID: 162260023
• PubChem CID: 71315442

CALCULATED PROPERTIES

• Acid pKa: 10.29415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4935846
• LogD (pH = 7.4): 1.813683
• Log P: 3.5257933
• Molar Refractivity: 76.9586 cm^3
• Polarizability: 30.098145 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D232652

A labelled impurity of O-Desmethylvenlafaxine (D296500).