2-benzyl-2-azabicyclo[2.2.1]heptane-1-carbonitrile

• ChemBase ID: 282996
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N1(C2(C#N)CC(C1)CC2)Cc1ccccc1
• Canonical SMILES: N#CC12CCC(C1)CN2Cc1ccccc1
• InChI: InChI=1S/C14H16N2/c15-11-14-7-6-13(8-14)10-16(14)9-12-4-2-1-3-5-12/h1-5,13H,6-10H2
• InChIKey: WOBHGUPTSMHZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-azabicyclo[2.2.1]heptane-1-carbonitrile
• IUPAC Traditional name: 2-benzyl-2-azabicyclo[2.2.1]heptane-1-carbonitrile
• Synonyms: 2-benzyl-2-azabicyclo[2.2.1]heptane-1-carbonitrile

Database IDs

• MDL Number: MFCD13806445
• PubChem SID: 180668527
• PubChem CID: 43810990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7427615
• LogD (pH = 7.4): 2.4565158
• Log P: 2.480295
• Molar Refractivity: 64.2566 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%