2-benzyl-2-azabicyclo[2.1.1]hexane-1-carbonitrile

• ChemBase ID: 258047
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: C12(N(CC(C1)C2)Cc1ccccc1)C#N
• Canonical SMILES: N#CC12CC(C1)CN2Cc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-10-13-6-12(7-13)9-15(13)8-11-4-2-1-3-5-11/h1-5,12H,6-9H2
• InChIKey: LDINPNZAWOGIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-azabicyclo[2.1.1]hexane-1-carbonitrile
• IUPAC Traditional name: 2-benzyl-2-azabicyclo[2.1.1]hexane-1-carbonitrile
• Synonyms: 2-benzyl-2-azabicyclo[2.1.1]hexane-1-carbonitrile

Database IDs

• MDL Number: MFCD13806446
• PubChem SID: 164313957
• PubChem CID: 11095600

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.638527
• LogD (pH = 7.4): 2.0276208
• Log P: 2.0357263
• Molar Refractivity: 59.6556 cm^3
• Polarizability: 23.142258 Å^3
• Polar Surface Area: 27.03 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%