{8-benzyl-8-azabicyclo[3.2.1]octan-3-yl}methanol

• ChemBase ID: 281601
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: N1(C2CC(CC1CC2)CO)Cc1ccccc1
• Canonical SMILES: OCC1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C15H21NO/c17-11-13-8-14-6-7-15(9-13)16(14)10-12-4-2-1-3-5-12/h1-5,13-15,17H,6-11H2
• InChIKey: NNUVOEBIDCULPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-benzyl-8-azabicyclo[3.2.1]octan-3-yl}methanol
• IUPAC Traditional name: {8-benzyl-8-azabicyclo[3.2.1]octan-3-yl}methanol
• Synonyms: {8-benzyl-8-azabicyclo[3.2.1]octan-3-yl}methanol

Database IDs

• MDL Number: MFCD13196413
• PubChem SID: 180667132
• PubChem CID: 45792715

CALCULATED PROPERTIES

• Acid pKa: 15.466186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2084966
• LogD (pH = 7.4): -0.08561534
• Log P: 2.2186346
• Molar Refractivity: 70.0244 cm^3
• Polarizability: 27.608795 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%