rel-(1R,2R)-2-{[(4-methoxyphenyl)methyl]amino}cyclohexan-1-ol

• ChemBase ID: 810488
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: [C@@H]1([C@@H](CCCC1)NCc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C14H21NO2/c1-17-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16/h6-9,13-16H,2-5,10H2,1H3/t13-,14-/m1/s1
• InChIKey: ILJUCVXCEPFGIK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-{[(4-methoxyphenyl)methyl]amino}cyclohexan-1-ol
• IUPAC Traditional name: rel-(1R,2R)-2-{[(4-methoxyphenyl)methyl]amino}cyclohexan-1-ol
• Synonyms: TRANS-2-(4-METHOXY-BENZYLAMINO)-CYCLOHEXANOL

Database IDs

• CAS Number: 759402-65-8

CALCULATED PROPERTIES

• Acid pKa: 14.603957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0684726
• LogD (pH = 7.4): 0.057740506
• Log P: 2.0982902
• Molar Refractivity: 68.1449 cm^3
• Polarizability: 27.152805 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%