1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}cyclohexan-1-ol

• ChemBase ID: 289919
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: OC1(C(c2ccc(OCc3ccccc3)cc2)CN)CCCCC1
• Canonical SMILES: NCC(C1(O)CCCCC1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H27NO2/c22-15-20(21(23)13-5-2-6-14-21)18-9-11-19(12-10-18)24-16-17-7-3-1-4-8-17/h1,3-4,7-12,20,23H,2,5-6,13-16,22H2
• InChIKey: VZCAQVAOYRJTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{2-amino-1-[4-(benzyloxy)phenyl]ethyl}cyclohexan-1-ol
• Synonyms: 1-(2-Amino-1-(4-(benzyloxy)phenyl)ethyl)cyclohexanol

Database IDs

• CAS Number: 1168135-16-7
• PubChem SID: 180675450
• PubChem CID: 46186539

CALCULATED PROPERTIES

• Acid pKa: 14.420155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6659298
• LogD (pH = 7.4): 1.6535127
• Log P: 3.6473675
• Molar Refractivity: 97.5675 cm^3
• Polarizability: 38.533806 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%