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

• ChemBase ID: 101532
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C2CC(CC1CC2)O)Cc1ccccc1
• Canonical SMILES: OC1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2
• InChIKey: HCBGIBWAPOFRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: 8-benzyl-8-azabicyclo[3.2.1]octan-3-endo-ol; 8-benzyl-8-azabicyclo[3.2.1]octan-3-ol; 8-benzyl-8-azabicyclo[3.2.1]octan-3-ol N-benzyl-tropin-4-ol

Database IDs

• CAS Number: 18717-73-2; 3804-68-0
• MDL Number: MFCD09966164
• PubChem SID: 162088888
• PubChem CID: 14762743

CALCULATED PROPERTIES

• Acid pKa: 15.160743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6351132
• LogD (pH = 7.4): -0.3754857
• Log P: 1.7580338
• Molar Refractivity: 65.2064 cm^3
• Polarizability: 25.763067 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%; 98%