ethyl 2-methyl-3-(methylamino)propanoate

• ChemBase ID: 60212
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(C(CNC)C)OCC
• Canonical SMILES: CNCC(C(=O)OCC)C
• InChI: InChI=1S/C7H15NO2/c1-4-10-7(9)6(2)5-8-3/h6,8H,4-5H2,1-3H3
• InChIKey: OBUSVPFFSXYBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-(methylamino)propanoate
• IUPAC Traditional name: ethyl 2-methyl-3-(methylamino)propanoate
• Synonyms: Ethyl 2-methyl-3-(methylamino)propanoate

Database IDs

• MDL Number: MFCD16087397
• PubChem SID: 162025953
• PubChem CID: 53211682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6319005
• LogD (pH = 7.4): -1.7155645
• Log P: 0.5678059
• Molar Refractivity: 39.5696 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false