(1R,2R)-2-[benzyl(methyl)amino]cyclohexan-1-ol

• ChemBase ID: 57413
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N([C@H]1[C@H](O)CCCC1)(Cc1ccccc1)C
• Canonical SMILES: CN([C@@H]1CCCC[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C14H21NO/c1-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m1/s1
• InChIKey: JBKPJCRFOPWOGF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[benzyl(methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[benzyl(methyl)amino]cyclohexan-1-ol
• Synonyms: trans-2-[Benzyl(methyl)amino]cyclohexanol

Database IDs

• MDL Number: MFCD19103254
• PubChem SID: 162062176
• PubChem CID: 13816599

CALCULATED PROPERTIES

• Acid pKa: 14.596681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74714315
• LogD (pH = 7.4): 0.53483796
• Log P: 2.6390095
• Molar Refractivity: 66.9764 cm^3
• Polarizability: 26.501024 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false