N-(2-aminoethyl)propanamide

• ChemBase ID: 33091
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NCCN)CC
• Canonical SMILES: NCCNC(=O)CC
• InChI: InChI=1S/C5H12N2O/c1-2-5(8)7-4-3-6/h2-4,6H2,1H3,(H,7,8)
• InChIKey: SUYTZMWLZYCZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)propanamide
• IUPAC Traditional name: N-(2-aminoethyl)propanamide
• Synonyms: N-(2-Aminoethyl)propanamide

Database IDs

• CAS Number: 925-58-6
• MDL Number: MFCD03308692
• PubChem SID: 160996398
• PubChem CID: 4551317

CALCULATED PROPERTIES

• Acid pKa: 16.328428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8448675
• LogD (pH = 7.4): -2.6511817
• Log P: -0.9030602
• Molar Refractivity: 31.9393 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