2-(piperazin-1-ylmethyl)benzonitrile

• ChemBase ID: 73897
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(CCNCC1)Cc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C12H15N3/c13-9-11-3-1-2-4-12(11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
• InChIKey: DVUNFWADPIWIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)benzonitrile
• Synonyms: 1-(2-Cyanobenzyl)piperazine; 2-(Piperazin-1-ylmethyl)benzonitrile 97%

Database IDs

• MDL Number: MFCD04972582
• PubChem SID: 162038816
• PubChem CID: 16768990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.887212
• LogD (pH = 7.4): -0.5726412
• Log P: 1.2348105
• Molar Refractivity: 61.0777 cm^3
• Polarizability: 23.705847 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant