ethyl 3-(ethylamino)propanoate

• ChemBase ID: 60421
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCNCC)OCC
• Canonical SMILES: CCNCCC(=O)OCC
• InChI: InChI=1S/C7H15NO2/c1-3-8-6-5-7(9)10-4-2/h8H,3-6H2,1-2H3
• InChIKey: CNRWEHBBGLCEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(ethylamino)propanoate
• IUPAC Traditional name: ethyl 3-(ethylamino)propanoate
• Synonyms: Ethyl N-ethyl-beta-alaninate

Database IDs

• MDL Number: MFCD11652191
• PubChem SID: 162026162
• PubChem CID: 90223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8106368
• LogD (pH = 7.4): -1.8354934
• Log P: 0.38162753
• Molar Refractivity: 39.7437 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false