2-(4-benzylpiperazin-1-yl)acetonitrile

• ChemBase ID: 238049
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#CCN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: N#CCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2
• InChIKey: ATUPEPBRQNHPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)acetonitrile
• Synonyms: (4-benzylpiperazin-1-yl)acetonitrile

Database IDs

• CAS Number: 92042-93-8
• MDL Number: MFCD00078192
• PubChem SID: 164293959
• PubChem CID: 3855721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0662239
• LogD (pH = 7.4): 0.6826658
• Log P: 1.2976943
• Molar Refractivity: 65.7147 cm^3
• Polarizability: 25.40171 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%