3-benzyl-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 806568
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C12C(C(CN(C1)Cc1ccccc1)CC2)O
• Canonical SMILES: OC1C2CCC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14-12-6-7-13(14)10-15(9-12)8-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2
• InChIKey: QBGJTVIWVSLDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: 3-BENZYL-3-AZABICYCLO[3.2.1]OCTAN-8-OL

Database IDs

• CAS Number: 521944-15-0

CALCULATED PROPERTIES

• Acid pKa: 14.61569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5987053
• LogD (pH = 7.4): -0.17217943
• Log P: 1.7276233
• Molar Refractivity: 65.3556 cm^3
• Polarizability: 25.763071 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%