1-benzyl-2-methylpiperazine

• ChemBase ID: 77816
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2ccccc2)CCNCC1C
• Canonical SMILES: CC1CNCCN1Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-11-9-13-7-8-14(11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
• InChIKey: JGEODYUVEMNPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylpiperazine
• IUPAC Traditional name: 1-benzyl-2-methylpiperazine
• Synonyms: 1-Benzyl-2-methylpiperazine

Database IDs

• PubChem SID: 162103896
• PubChem CID: 10442525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6167347
• LogD (pH = 7.4): -0.3128285
• Log P: 1.7952893
• Molar Refractivity: 59.7749 cm^3
• Polarizability: 23.753328 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant