3-[(prop-2-en-1-yl)amino]propanamide

• ChemBase ID: 24398
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C(=O)(CCNCC=C)N
• Canonical SMILES: C=CCNCCC(=O)N
• InChI: InChI=1S/C6H12N2O/c1-2-4-8-5-3-6(7)9/h2,8H,1,3-5H2,(H2,7,9)
• InChIKey: BGRBSAXCIXLYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)amino]propanamide
• IUPAC Traditional name: 3-(prop-2-en-1-ylamino)propanamide
• Synonyms: 3-(Allylamino)propanamide

Database IDs

• MDL Number: MFCD10687301
• PubChem SID: 160987705
• PubChem CID: 22753219

CALCULATED PROPERTIES

• Acid pKa: 16.884275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6169267
• LogD (pH = 7.4): -2.187907
• Log P: -0.5535752
• Molar Refractivity: 36.4623 cm^3
• Polarizability: 14.274173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false