4-(piperazin-1-ylmethyl)benzonitrile

• ChemBase ID: 73899
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(CCNCC1)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C12H15N3/c13-9-11-1-3-12(4-2-11)10-15-7-5-14-6-8-15/h1-4,14H,5-8,10H2
• InChIKey: RPOOHOJBILYQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(piperazin-1-ylmethyl)benzonitrile
• Synonyms: 4-(piperazin-1-ylmethyl)benzonitrile; 1-(4-Cyanobenzyl)piperazine; 4-[(Piperazin-1-yl)methyl]benzonitrile 97%

Database IDs

• CAS Number: 89292-70-6
• MDL Number: MFCD04972584
• PubChem SID: 162038818
• PubChem CID: 2060892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9254664
• LogD (pH = 7.4): -0.59790665
• Log P: 1.2348105
• Molar Refractivity: 61.0777 cm^3
• Polarizability: 23.70546 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.308

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%