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

• ChemBase ID: 92950
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
• InChIKey: IVSYNRMJMLDSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• Synonyms: 4-[(4-Methyl-1-piperazinyl)methyl]benzonitrile; 4-(4-Methylpiperazinomethyl)benzonitrile; 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile; 1-(4-Cyanobenzyl)-4-methylpiperazine; 4-[(4-Methylpiperazin-1-yl)methyl]benzonitrile 97%

Database IDs

• CAS Number: 125743-63-7
• MDL Number: MFCD08060531
• PubChem SID: 162079648
• PubChem CID: 7537612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0564255
• LogD (pH = 7.4): 0.7176466
• Log P: 1.6178584
• Molar Refractivity: 66.3724 cm^3
• Polarizability: 25.55143 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 65-68°C

Safety Information

• Storage Warning: Corrosive/Toxic

Product Information

• Purity: 97%