1-benzylpiperidine-4-carbonitrile

• ChemBase ID: 68880
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(CCC(CC1)C#N)Cc1ccccc1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H16N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-9,11H2
• InChIKey: CKJUFUGVCGDYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-benzylpiperidine-4-carbonitrile
• Synonyms: 1-Benzylpiperidine-4-carbonitrile

Database IDs

• CAS Number: 62718-31-4
• MDL Number: MFCD01540574
• PubChem SID: 162034610
• PubChem CID: 793383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6666465
• LogD (pH = 7.4): 1.105426
• Log P: 2.045702
• Molar Refractivity: 61.9619 cm^3
• Polarizability: 23.88031 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

Product Information

• Purity: 95+%