2-(azepan-1-yl)-2-phenylacetonitrile

• ChemBase ID: 33632
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N1(C(C#N)c2ccccc2)CCCCCC1
• Canonical SMILES: N#CC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C14H18N2/c15-12-14(13-8-4-3-5-9-13)16-10-6-1-2-7-11-16/h3-5,8-9,14H,1-2,6-7,10-11H2
• InChIKey: MDTVIWLDOORMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(azepan-1-yl)-2-phenylacetonitrile
• Synonyms: Azepan-1-yl(phenyl)acetonitrile

Database IDs

• CAS Number: 17766-41-5
• MDL Number: MFCD12026894
• PubChem SID: 160996939
• PubChem CID: 25219321

CALCULATED PROPERTIES

• Acid pKa: 14.92007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2243578
• LogD (pH = 7.4): 2.9339743
• Log P: 2.957466
• Molar Refractivity: 66.1529 cm^3
• Polarizability: 25.72386 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false