N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]formamide

• ChemBase ID: 169365
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1c(ccc(c1)C(CNC=O)C1(CCCCC1)O)OC
• Canonical SMILES: COc1ccc(cc1)C(C1(O)CCCCC1)CNC=O
• InChI: InChI=1S/C16H23NO3/c1-20-14-7-5-13(6-8-14)15(11-17-12-18)16(19)9-3-2-4-10-16/h5-8,12,15,19H,2-4,9-11H2,1H3,(H,17,18)
• InChIKey: HFEWAPNBBRDHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]formamide
• IUPAC Traditional name: N-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]formamide
• Synonyms: N-[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]formamide; N-Formyl-1-(2-amino-1-(4-methoxyphenyl)ethyl)cyclohexanol

Database IDs

• CAS Number: 272788-07-5
• PubChem SID: 162263497
• PubChem CID: 15519790

CALCULATED PROPERTIES

• Acid pKa: 14.418867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6930417
• LogD (pH = 7.4): 1.6930423
• Log P: 1.6930423
• Molar Refractivity: 77.9082 cm^3
• Polarizability: 30.516527 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - F695775

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