N-benzyl-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 272006
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N12CC(NCc3ccccc3)C(CC1)CC2
• Canonical SMILES: N(C1CN2CCC1CC2)Cc1ccccc1
• InChI: InChI=1S/C14H20N2/c1-2-4-12(5-3-1)10-15-14-11-16-8-6-13(14)7-9-16/h1-5,13-15H,6-11H2
• InChIKey: BMCRQEPTJNQZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-benzyl-1-azabicyclo[2.2.2]octan-3-amine

Database IDs

• MDL Number: MFCD00023880
• PubChem SID: 164327916
• PubChem CID: 261551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.205967
• LogD (pH = 7.4): -0.37161997
• Log P: 1.9072436
• Molar Refractivity: 67.2763 cm^3
• Polarizability: 26.704193 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%