3-benzyl-1-methylpiperazine

• ChemBase ID: 116957
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CC(NCC1)Cc1ccccc1)C
• Canonical SMILES: CN1CCNC(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-14-8-7-13-12(10-14)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
• InChIKey: NJHPPXZJEYFKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-methylpiperazine
• IUPAC Traditional name: 3-benzyl-1-methylpiperazine
• Synonyms: 3-benzyl-1-methylpiperazine

Database IDs

• MDL Number: MFCD20427400
• PubChem SID: 162102123
• PubChem CID: 15175836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5548413
• LogD (pH = 7.4): -0.09778438
• Log P: 1.7271425
• Molar Refractivity: 59.7813 cm^3
• Polarizability: 23.674967 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.421

Product Information

• Purity: 95+%