N-(2-methylpropyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35426
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: N1(CC(=O)NCC(C)C)CCNCC1
• Canonical SMILES: CC(CNC(=O)CN1CCNCC1)C
• InChI: InChI=1S/C10H21N3O/c1-9(2)7-12-10(14)8-13-5-3-11-4-6-13/h9,11H,3-8H2,1-2H3,(H,12,14)
• InChIKey: KZOJMUSNCXUPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-isobutyl-2-(piperazin-1-yl)acetamide; N-Isobutyl-2-piperazin-1-ylacetamide

Database IDs

• CAS Number: 89433-47-6
• MDL Number: MFCD07841688
• PubChem SID: 160998733
• PubChem CID: 8902198

CALCULATED PROPERTIES

• Acid pKa: 16.064808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2308
• LogD (pH = 7.4): -1.7292732
• Log P: -0.20673896
• Molar Refractivity: 57.2912 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 0.489

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%