4-{2-[bis(2H3)methylamino]-1-(cyclohex-1-en-1-yl)ethyl}phenol

• ChemBase ID: 165716
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: c1cc(ccc1C(C1=CCCCC1)CN(C)C)O
• Canonical SMILES: CN(CC(c1ccc(cc1)O)C1=CCCCC1)C
• InChI: InChI=1S/C16H23NO/c1-17(2)12-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h6,8-11,16,18H,3-5,7,12H2,1-2H3
• InChIKey: TZCZNCWNSMBGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[bis(^2H₃)methylamino]-1-(cyclohex-1-en-1-yl)ethyl}phenol
• IUPAC Traditional name: 4-{2-[bis(^2H₃)methylamino]-1-(cyclohex-1-en-1-yl)ethyl}phenol
• Synonyms: 1-Cyclohexen-1-yl-4-methoxy-N,N-(dimethyl-d6)benzeneethanamine; 4-[1-(cyclohex-1-en-1-yl)-2-[(dimethyl-d6)amino]ethyl]phenol; rac Dehydroxy-O-desmethyl Venlafaxine-d6

Database IDs

• PubChem SID: 162259849
• PubChem CID: 71315354

CALCULATED PROPERTIES

• Acid pKa: 9.04723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11885218
• LogD (pH = 7.4): 1.5094601
• Log P: 2.8000393
• Molar Refractivity: 77.8086 cm^3
• Polarizability: 29.943556 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230607

A labelled impurity of O-Desmethylvenlafaxine (D296500).