2-benzyl-2-azabicyclo[3.2.2]nonane-1-carbonitrile

• ChemBase ID: 281420
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: N1(C2(C#N)CCC(CC1)CC2)Cc1ccccc1
• Canonical SMILES: N#CC12CCC(CC1)CCN2Cc1ccccc1
• InChI: InChI=1S/C16H20N2/c17-13-16-9-6-14(7-10-16)8-11-18(16)12-15-4-2-1-3-5-15/h1-5,14H,6-12H2
• InChIKey: HHHBPGCXYFIPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-azabicyclo[3.2.2]nonane-1-carbonitrile
• IUPAC Traditional name: 2-benzyl-2-azabicyclo[3.2.2]nonane-1-carbonitrile
• Synonyms: 2-benzyl-2-azabicyclo[3.2.2]nonane-1-carbonitrile

Database IDs

• MDL Number: MFCD19442678
• PubChem SID: 180666951
• PubChem CID: 39872466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1093197
• LogD (pH = 7.4): 3.2197065
• Log P: 3.2914786
• Molar Refractivity: 73.5356 cm^3
• Polarizability: 28.679949 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%