7-benzyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile

• ChemBase ID: 257629
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N1(C2(C#N)CCC1CC2)Cc1ccccc1
• Canonical SMILES: N#CC12CCC(N2Cc2ccccc2)CC1
• InChI: InChI=1S/C14H16N2/c15-11-14-8-6-13(7-9-14)16(14)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
• InChIKey: LYWOJXJUFXNXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
• IUPAC Traditional name: 7-benzyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile
• Synonyms: 7-benzyl-7-azabicyclo[2.2.1]heptane-1-carbonitrile

Database IDs

• MDL Number: MFCD13806417
• PubChem SID: 164313539
• PubChem CID: 40424691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0052838
• LogD (pH = 7.4): 2.5936139
• Log P: 2.609851
• Molar Refractivity: 64.1268 cm^3
• Polarizability: 24.987993 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%