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

• ChemBase ID: 24481
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(CCNCC=C)NCC
• Canonical SMILES: C=CCNCCC(=O)NCC
• InChI: InChI=1S/C8H16N2O/c1-3-6-9-7-5-8(11)10-4-2/h3,9H,1,4-7H2,2H3,(H,10,11)
• InChIKey: LMSKVYLYLIBHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687365
• PubChem SID: 160987788
• PubChem CID: 28307184

CALCULATED PROPERTIES

• Acid pKa: 16.422419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0363245
• LogD (pH = 7.4): -1.6070886
• Log P: 0.026908804
• Molar Refractivity: 46.1076 cm^3
• Polarizability: 17.957357 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false