2-(1-benzylpiperidin-4-ylidene)acetonitrile

• ChemBase ID: 61734
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N#C/C=C\1/CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#C/C=C/1\CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H16N2/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14/h1-6H,7-8,10-12H2
• InChIKey: GGCMXNUEQZLZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-4-ylidene)acetonitrile
• IUPAC Traditional name: 2-(1-benzylpiperidin-4-ylidene)acetonitrile
• Synonyms: 2-(1-Benzylpiperidin-4-ylidene)acetonitrile

Database IDs

• CAS Number: 55022-82-7
• MDL Number: MFCD09908274
• PubChem SID: 162027475
• PubChem CID: 12201521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22515555
• LogD (pH = 7.4): 1.5478132
• Log P: 2.355136
• Molar Refractivity: 67.3637 cm^3
• Polarizability: 25.49241 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 94 °C; 93-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%