3-[(4-methylpiperazin-1-yl)methyl]benzonitrile

• ChemBase ID: 101273
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#Cc1cc(CN2CCN(CC2)C)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H17N3/c1-15-5-7-16(8-6-15)11-13-4-2-3-12(9-13)10-14/h2-4,9H,5-8,11H2,1H3
• InChIKey: NNYDAONDPGWBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• Synonyms: 3-[(4-methylpiperazin-1-yl)methyl]benzonitrile

Database IDs

• CAS Number: 859850-90-1
• MDL Number: MFCD07772861
• PubChem SID: 162087920
• PubChem CID: 7164647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.99507785
• LogD (pH = 7.4): 0.77913517
• Log P: 1.6178584
• Molar Refractivity: 66.3724 cm^3
• Polarizability: 25.551483 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%