2-(1,4-dimethylpiperazin-2-yl)acetonitrile

• ChemBase ID: 240232
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: N1(C(CN(CC1)C)CC#N)C
• Canonical SMILES: CN1CCN(CC1CC#N)C
• InChI: InChI=1S/C8H15N3/c1-10-5-6-11(2)8(7-10)3-4-9/h8H,3,5-7H2,1-2H3
• InChIKey: RCNVUOMIKSCKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-dimethylpiperazin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1,4-dimethylpiperazin-2-yl)acetonitrile
• Synonyms: 2-(1,4-dimethylpiperazin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD22565858
• PubChem SID: 164296142
• PubChem CID: 71756503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2216794
• LogD (pH = 7.4): -0.54552275
• Log P: -0.12999897
• Molar Refractivity: 45.4717 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.023

Product Information

• Purity: 95%