2-(ethylamino)propanamide hydrobromide

• ChemBase ID: 55114
• Molecular Formular: C5H13BrN2O
• Molecular Mass: 197.07352
• Monoisotopic Mass: 196.02112505
• SMILES: C(=O)(C(NCC)C)N.Br
• Canonical SMILES: CC(C(=O)N)NCC.Br
• InChI: InChI=1S/C5H12N2O.BrH/c1-3-7-4(2)5(6)8;/h4,7H,3H2,1-2H3,(H2,6,8);1H
• InChIKey: BCGXDQYWFHCWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)propanamide hydrobromide
• IUPAC Traditional name: 2-(ethylamino)propanamide hydrobromide
• Synonyms: N~2~-ethylalaninamide hydrobromide

Database IDs

• CAS Number: 225229-01-6
• MDL Number: MFCD18252915
• PubChem SID: 162059877
• PubChem CID: 56773483

CALCULATED PROPERTIES

• Acid pKa: 16.638393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6441123
• LogD (pH = 7.4): -2.188217
• Log P: -0.59626555
• Molar Refractivity: 31.8427 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false