3-(piperazin-1-ylmethyl)benzonitrile

• ChemBase ID: 73898
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(Cc2cc(ccc2)C#N)CCNCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H15N3/c13-9-11-2-1-3-12(8-11)10-15-6-4-14-5-7-15/h1-3,8,14H,4-7,10H2
• InChIKey: XDYXEYUQBGLAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)benzonitrile
• Synonyms: 1-(3-Cyanobenzyl)piperazine; 3-[(Piperazin-1-yl)methyl]benzonitrile 97%

Database IDs

• CAS Number: 203047-38-5
• MDL Number: MFCD04972583
• PubChem SID: 162038817
• PubChem CID: 2757948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9103695
• LogD (pH = 7.4): -0.58770096
• Log P: 1.2348105
• Molar Refractivity: 61.0777 cm^3
• Polarizability: 23.705513 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant