ethyl 3-(methylamino)butanoate

• ChemBase ID: 33380
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CC(NC)C)OCC
• Canonical SMILES: CCOC(=O)CC(NC)C
• InChI: InChI=1S/C7H15NO2/c1-4-10-7(9)5-6(2)8-3/h6,8H,4-5H2,1-3H3
• InChIKey: BCDWUXYUMDIPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(methylamino)butanoate
• IUPAC Traditional name: ethyl 3-(methylamino)butanoate
• Synonyms: Ethyl 3-(methylamino)butanoate

Database IDs

• MDL Number: MFCD00087126
• PubChem SID: 160996687
• PubChem CID: 10396954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7514877
• LogD (pH = 7.4): -1.7808955
• Log P: 0.4413946
• Molar Refractivity: 39.4139 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