2-benzyl-2-azabicyclo[2.2.2]octane-1-carbonitrile

• ChemBase ID: 258386
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: N1(C2(C#N)CCC(C1)CC2)Cc1ccccc1
• Canonical SMILES: N#CC12CCC(CC1)CN2Cc1ccccc1
• InChI: InChI=1S/C15H18N2/c16-12-15-8-6-14(7-9-15)11-17(15)10-13-4-2-1-3-5-13/h1-5,14H,6-11H2
• InChIKey: UHQJVTVZMQQYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-azabicyclo[2.2.2]octane-1-carbonitrile
• IUPAC Traditional name: 2-benzyl-2-azabicyclo[2.2.2]octane-1-carbonitrile
• Synonyms: 2-benzyl-2-azabicyclo[2.2.2]octane-1-carbonitrile

Database IDs

• MDL Number: MFCD13806379
• PubChem SID: 164314296
• PubChem CID: 39870553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2847755
• LogD (pH = 7.4): 2.9068208
• Log P: 2.9248638
• Molar Refractivity: 68.8576 cm^3
• Polarizability: 26.833902 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%