N-methyl-3-(methylamino)propanamide

• ChemBase ID: 24491
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(CCNC)NC
• Canonical SMILES: CNCCC(=O)NC
• InChI: InChI=1S/C5H12N2O/c1-6-4-3-5(8)7-2/h6H,3-4H2,1-2H3,(H,7,8)
• InChIKey: BZAGWSIKXFPLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(methylamino)propanamide
• IUPAC Traditional name: N-methyl-3-(methylamino)propanamide
• Synonyms: N~1~,N~3~-dimethyl-beta-alaninamide; N-Methyl-3-(methylamino)propanamide; N-Methyl-3-(methylamino)propionamide

Database IDs

• CAS Number: 50836-82-3
• MDL Number: MFCD10687373
• PubChem SID: 160987798
• PubChem CID: 12548977

CALCULATED PROPERTIES

• Acid pKa: 16.474138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2503304
• LogD (pH = 7.4): -3.2532704
• Log P: -1.061149
• Molar Refractivity: 32.1963 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-132°C/9mm
• Flash Point: >110°C
• Density: 0.920
• Hydrophobicity(logP): -1.026

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%