2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile

• ChemBase ID: 262442
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: N1(C(C#N)(C)C)CCN(C(C#N)(C)C)CC1
• Canonical SMILES: N#CC(N1CCN(CC1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C12H20N4/c1-11(2,9-13)15-5-7-16(8-6-15)12(3,4)10-14/h5-8H2,1-4H3
• InChIKey: JAZFVYAYXCWTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile
• Synonyms: 2-[4-(1-cyano-1-methylethyl)piperazin-1-yl]-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD12913161
• PubChem SID: 164318352
• PubChem CID: 45792069

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9863306
• LogD (pH = 7.4): 1.110379
• Log P: 1.1122136
• Molar Refractivity: 64.5804 cm^3
• Polarizability: 24.83936 Å^3
• Polar Surface Area: 54.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -0.485

Product Information

• Purity: 95%