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

• ChemBase ID: 116967
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CC(NCC1)CC(C)C)CC
• Canonical SMILES: CCN1CCNC(C1)CC(C)C
• InChI: InChI=1S/C10H22N2/c1-4-12-6-5-11-10(8-12)7-9(2)3/h9-11H,4-8H2,1-3H3
• InChIKey: MLJYKYZXSWKEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20216984
• PubChem SID: 162101989
• PubChem CID: 64833431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8852061
• LogD (pH = 7.4): -0.6021532
• Log P: 1.6817342
• Molar Refractivity: 53.5845 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.641

Product Information

• Purity: 95+%