3-benzyl-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281947
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C12C(C(C1)CN(C2)Cc1ccccc1)O
• Canonical SMILES: OC1C2CC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2
• InChIKey: NERPUNDHAOPKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442694
• PubChem SID: 180667478
• PubChem CID: 47003606

CALCULATED PROPERTIES

• Acid pKa: 14.761685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8309857
• LogD (pH = 7.4): -0.17131884
• Log P: 1.2830547
• Molar Refractivity: 60.7546 cm^3
• Polarizability: 23.917534 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.923

Product Information

• Purity: 95%