2-benzylpiperazine

• ChemBase ID: 116956
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1C(Cc2ccccc2)CNCC1
• Canonical SMILES: N1CCNC(C1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-5,11-13H,6-9H2
• InChIKey: RITMXTLCKYLIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84477-71-4
• PubChem SID: 162107084
• PubChem CID: 559033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9334997
• LogD (pH = 7.4): -0.5955445
• Log P: 1.3440945
• Molar Refractivity: 54.4866 cm^3
• Polarizability: 21.828024 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.153

Product Information

• Purity: 95+%; 98%