2-benzyl-2-azabicyclo[2.2.2]oct-5-ene

• ChemBase ID: 80407
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: N1(C2C=CC(C1)CC2)Cc1ccccc1
• Canonical SMILES: C1CC2C=CC1N(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17N/c1-2-4-12(5-3-1)10-15-11-13-6-8-14(15)9-7-13/h1-6,8,13-14H,7,9-11H2
• InChIKey: XIJKPWGJZNKVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
• IUPAC Traditional name: 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene
• Synonyms: 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene

Database IDs

• MDL Number: MFCD00829785
• PubChem SID: 162067527
• PubChem CID: 2776087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3261146
• LogD (pH = 7.4): 2.1002197
• Log P: 2.95477
• Molar Refractivity: 64.7165 cm^3
• Polarizability: 24.956766 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true