2-(methylamino)-N-(2-methylpropyl)acetamide hydrochloride

• ChemBase ID: 49464
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NCC(C)C)CNC.Cl
• Canonical SMILES: CNCC(=O)NCC(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-6(2)4-9-7(10)5-8-3;/h6,8H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: CASPTUVKSNVGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(2-methylpropyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(2-methylpropyl)acetamide hydrochloride
• Synonyms: N-Isobutyl-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562470
• PubChem SID: 162054227
• PubChem CID: 53410863

CALCULATED PROPERTIES

• Acid pKa: 16.210735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.025041
• LogD (pH = 7.4): -1.4685855
• Log P: -0.053858534
• Molar Refractivity: 41.2411 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false