3-amino-N-methylpropanamide

• ChemBase ID: 77917
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: O=C(NC)CCN
• Canonical SMILES: CNC(=O)CCN
• InChI: InChI=1S/C4H10N2O/c1-6-4(7)2-3-5/h2-3,5H2,1H3,(H,6,7)
• InChIKey: BFJOJIJWHRDGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylpropanamide
• IUPAC Traditional name: 3-amino-N-methylpropanamide
• Synonyms: 3-Amino-N-methylpropionamide; 3-Amino-N-methylpropanamide

Database IDs

• CAS Number: 4874-18-4
• MDL Number: MFCD09740983
• PubChem SID: 162042758
• PubChem CID: 14889074

CALCULATED PROPERTIES

• Acid pKa: 16.402018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4278345
• LogD (pH = 7.4): -3.2052886
• Log P: -1.4937294
• Molar Refractivity: 27.4217 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C
• Flash Point: >110°C
• Hydrophobicity(logP): -1.331

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%