3-[(butan-2-yl)amino]-N-methylpropanamide

• ChemBase ID: 24500
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C(=O)(CCNC(CC)C)NC
• Canonical SMILES: CCC(NCCC(=O)NC)C
• InChI: InChI=1S/C8H18N2O/c1-4-7(2)10-6-5-8(11)9-3/h7,10H,4-6H2,1-3H3,(H,9,11)
• InChIKey: MCLWFHNCWWQPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)amino]-N-methylpropanamide
• IUPAC Traditional name: N-methyl-3-(sec-butylamino)propanamide
• Synonyms: 3-(sec-Butylamino)-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687380
• PubChem SID: 160987807
• PubChem CID: 46736047

CALCULATED PROPERTIES

• Acid pKa: 16.606033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9811027
• LogD (pH = 7.4): -2.2350538
• Log P: 0.2347564
• Molar Refractivity: 45.8877 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false