1-benzyl-3-(2-methylpropyl)piperazine

• ChemBase ID: 116969
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(CC(NCC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CC1NCCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C15H24N2/c1-13(2)10-15-12-17(9-8-16-15)11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3
• InChIKey: HQMROSCVRBNRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methylpropyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(2-methylpropyl)piperazine
• Synonyms: 1-benzyl-3-isobutylpiperazine

Database IDs

• MDL Number: MFCD18642572
• PubChem SID: 162102242
• PubChem CID: 17750128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41148528
• LogD (pH = 7.4): 0.86017084
• Log P: 3.0493994
• Molar Refractivity: 73.4485 cm^3
• Polarizability: 29.294325 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.088

Product Information

• Purity: 95+%