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

• ChemBase ID: 116966
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CC(NCC1)CC(C)C)C
• Canonical SMILES: CC(CC1NCCN(C1)C)C
• InChI: InChI=1S/C9H20N2/c1-8(2)6-9-7-11(3)5-4-10-9/h8-10H,4-7H2,1-3H3
• InChIKey: WOYCNJCWZDPJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)piperazine
• IUPAC Traditional name: 1-methyl-3-(2-methylpropyl)piperazine
• Synonyms: 3-isobutyl-1-methylpiperazine

Database IDs

• MDL Number: MFCD20427154
• PubChem SID: 162102486
• PubChem CID: 64833232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1260228
• LogD (pH = 7.4): -0.85794544
• Log P: 1.3249263
• Molar Refractivity: 48.8359 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.3

Product Information

• Purity: 95+%