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

• ChemBase ID: 160233
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN)OC
• Canonical SMILES: NCC(C1(O)CCCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
• InChIKey: SUQHIQRIIBKNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• Synonyms: 1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol; Dinorvenlafaxine; D,L-N,N-Didesmethylvenlafaxine; 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol(see D441570); 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol; D,L-N,N-Didesmethyl Venlafaxine

Database IDs

• CAS Number: 93413-77-5
• PubChem SID: 162254368
• PubChem CID: 9795857

CALCULATED PROPERTIES

• Acid pKa: 14.420865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0586978
• LogD (pH = 7.4): -0.0722022
• Log P: 1.9228944
• Molar Refractivity: 72.9549 cm^3
• Polarizability: 28.918062 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil; Yellow to Brown Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A611950

An intermediate in the synthesis of N,O-Didesmethylvenlafaxine, a metabolite of Venlafaxine.

Toronto Research Chemicals - D441570

An intermediate in the synthesis of N,O-Didesmethylvenlafaxine, a metabolite of Venlafaxine.