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

• ChemBase ID: 57414
• Molecular Formular: C13H25NO
• Molecular Mass: 211.3437
• Monoisotopic Mass: 211.19361443
• SMILES: N([C@H]1[C@H](O)CCCC1)(C1CCCCC1)C
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C1CCCCC1)C
• InChI: InChI=1S/C13H25NO/c1-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)15/h11-13,15H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: MFZQTEPQOCJIFK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103255
• PubChem SID: 162062177
• PubChem CID: 46318230

CALCULATED PROPERTIES

• Acid pKa: 14.597884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7796116
• LogD (pH = 7.4): -0.39464274
• Log P: 2.7138069
• Molar Refractivity: 63.378 cm^3
• Polarizability: 25.369677 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false