2-[(4-methylpiperazin-1-yl)methyl]benzonitrile

• ChemBase ID: 92582
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N1(Cc2c(cccc2)C#N)CCN(CC1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-5-3-2-4-12(13)10-14/h2-5H,6-9,11H2,1H3
• InChIKey: SZENQRLSNAOEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(4-methylpiperazin-1-yl)methyl]benzonitrile; 2-[(4-Methylpiperazin-1-yl)methyl]benzonitrile 97%

Database IDs

• CAS Number: 864069-00-1
• MDL Number: MFCD08271956
• PubChem SID: 162079280
• PubChem CID: 18525814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8674138
• LogD (pH = 7.4): 0.89878464
• Log P: 1.6178584
• Molar Refractivity: 66.3724 cm^3
• Polarizability: 25.551819 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%