2-(4-methylpiperidin-1-yl)acetonitrile

• ChemBase ID: 33811
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CCN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC#N
• InChI: InChI=1S/C8H14N2/c1-8-2-5-10(6-3-8)7-4-9/h8H,2-3,5-7H2,1H3
• InChIKey: JPCZNTKWDQCTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methylpiperidin-1-yl)acetonitrile
• Synonyms: (4-Methylpiperidin-1-yl)acetonitrile; 1-(Cyanomethyl)-4-methylpiperidine; 2-(4-Methylpiperidin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09027193
• PubChem SID: 160997118
• PubChem CID: 23381137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32165298
• LogD (pH = 7.4): 0.850114
• Log P: 0.8634869
• Molar Refractivity: 41.7426 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false