4-{[(3-methoxyphenyl)methyl]amino}cyclohexan-1-ol hydrochloride

• ChemBase ID: 267967
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: N(Cc1cc(OC)ccc1)C1CCC(CC1)O.Cl
• Canonical SMILES: COc1cccc(c1)CNC1CCC(CC1)O.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-17-14-4-2-3-11(9-14)10-15-12-5-7-13(16)8-6-12;/h2-4,9,12-13,15-16H,5-8,10H2,1H3;1H
• InChIKey: CLHDTQAWTIDOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxyphenyl)methyl]amino}cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-{[(3-methoxyphenyl)methyl]amino}cyclohexan-1-ol hydrochloride
• Synonyms: 4-{[(3-methoxyphenyl)methyl]amino}cyclohexan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD16547694
• PubChem SID: 164323877
• PubChem CID: 47003180

CALCULATED PROPERTIES

• Acid pKa: 15.256606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4048882
• LogD (pH = 7.4): -0.42320767
• Log P: 1.7864754
• Molar Refractivity: 68.4529 cm^3
• Polarizability: 27.152838 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%