(1R,3S)-3-(benzylamino)cyclohexan-1-ol

• ChemBase ID: 176604
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1CC[C@@H](C[C@@H]1O)NCc1ccccc1
• Canonical SMILES: O[C@@H]1CCC[C@@H](C1)NCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13+/m0/s1
• InChIKey: ADACSZOIFGMJFT-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(benzylamino)cyclohexan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(benzylamino)cyclohexan-1-ol
• Synonyms: rac-cis-3-[(Phenylmethyl)amino]cyclohexanol

Database IDs

• PubChem SID: 164232514
• PubChem CID: 71751630

CALCULATED PROPERTIES

• Acid pKa: 15.211818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3190352
• LogD (pH = 7.4): -0.33039936
• Log P: 1.8713527
• Molar Refractivity: 61.9461 cm^3
• Polarizability: 24.65497 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere