3-(ethylamino)propanamide

• ChemBase ID: 24410
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(CCNCC)N
• Canonical SMILES: CCNCCC(=O)N
• InChI: InChI=1S/C5H12N2O/c1-2-7-4-3-5(6)8/h7H,2-4H2,1H3,(H2,6,8)
• InChIKey: PPUXNQHLNOVQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)propanamide
• IUPAC Traditional name: 3-(ethylamino)propanamide
• Synonyms: 3-(Ethylamino)propanamide

Database IDs

• MDL Number: MFCD10687311
• PubChem SID: 160987717
• PubChem CID: 22182168

CALCULATED PROPERTIES

• Acid pKa: 16.920889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1259203
• LogD (pH = 7.4): -3.1944783
• Log P: -0.9280171
• Molar Refractivity: 32.0482 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false