3-amino-N-methylbut-2-enamide

• ChemBase ID: 278433
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C(=C(\N)/C)\C(=O)NC
• Canonical SMILES: CNC(=O)/C=C(\N)/C
• InChI: InChI=1S/C5H10N2O/c1-4(6)3-5(8)7-2/h3H,6H2,1-2H3,(H,7,8)
• InChIKey: HZABTOJRDKVPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methylbut-2-enamide
• IUPAC Traditional name: 3-amino-N-methylbut-2-enamide
• Synonyms: 3-amino-N-methylbut-2-enamide

Database IDs

• MDL Number: MFCD19204332
• PubChem SID: 164334343
• PubChem CID: 23004108

CALCULATED PROPERTIES

• Acid pKa: 16.33992
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2517558
• LogD (pH = 7.4): -1.2061863
• Log P: -1.2055732
• Molar Refractivity: 33.4646 cm^3
• Polarizability: 12.05253 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.825

Product Information

• Purity: 95%