2-(azepan-1-ylmethyl)benzonitrile

• ChemBase ID: 271933
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N#Cc1c(CN2CCCCCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C14H18N2/c15-11-13-7-3-4-8-14(13)12-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-10,12H2
• InChIKey: NSKZOURTUODYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(azepan-1-ylmethyl)benzonitrile
• Synonyms: 2-(azepan-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09929356
• PubChem SID: 164327843
• PubChem CID: 13041719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29717472
• LogD (pH = 7.4): 2.0648012
• Log P: 3.0656736
• Molar Refractivity: 67.0653 cm^3
• Polarizability: 25.87763 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%