rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol

• ChemBase ID: 804645
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: [C@@H]1([C@H](CCCC1)NCc1ccccc1)O
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1NCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+/m0/s1
• InChIKey: NJNCYFUGUYIMEQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol
• IUPAC Traditional name: rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol
• Synonyms: CIS-2-BENZYLAMINO-CYCLOHEXANOL

Database IDs

• CAS Number: 40571-87-7

CALCULATED PROPERTIES

• Acid pKa: 14.603972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9238779
• LogD (pH = 7.4): 0.13265422
• Log P: 2.2559617
• Molar Refractivity: 61.6817 cm^3
• Polarizability: 24.65497 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%