1-methyl-3-(propan-2-yl)piperazine

• ChemBase ID: 116960
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CC(NCC1)C(C)C)C
• Canonical SMILES: CN1CCNC(C1)C(C)C
• InChI: InChI=1S/C8H18N2/c1-7(2)8-6-10(3)5-4-9-8/h7-9H,4-6H2,1-3H3
• InChIKey: AWEMTXATTGFXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)piperazine
• IUPAC Traditional name: 3-isopropyl-1-methylpiperazine
• Synonyms: 3-isopropyl-1-methylpiperazine; 1-methyl-3-(propan-2-yl)piperazine

Database IDs

• MDL Number: MFCD19982384
• PubChem SID: 162101837
• PubChem CID: 53621934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.620129
• LogD (pH = 7.4): -1.393227
• Log P: 0.9583114
• Molar Refractivity: 44.1579 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.858
• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%; 95+%