1-benzylpiperazine-2-carbonitrile

• ChemBase ID: 274925
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(C(C#N)CNCC1)Cc1ccccc1
• Canonical SMILES: N#CC1CNCCN1Cc1ccccc1
• InChI: InChI=1S/C12H15N3/c13-8-12-9-14-6-7-15(12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-7,9-10H2
• InChIKey: MOMSBIHYBJLWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperazine-2-carbonitrile
• IUPAC Traditional name: 1-benzylpiperazine-2-carbonitrile
• Synonyms: 1-benzylpiperazine-2-carbonitrile

Database IDs

• MDL Number: MFCD18839019
• PubChem SID: 164330835
• PubChem CID: 54593428

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14739244
• LogD (pH = 7.4): 1.0380262
• Log P: 1.1266026
• Molar Refractivity: 60.1653 cm^3
• Polarizability: 23.556015 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%