ethyl 3-[methyl(propan-2-yl)amino]propanoate

• ChemBase ID: 33395
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(C(=O)OCC)CN(C(C)C)C
• Canonical SMILES: CCOC(=O)CCN(C(C)C)C
• InChI: InChI=1S/C9H19NO2/c1-5-12-9(11)6-7-10(4)8(2)3/h8H,5-7H2,1-4H3
• InChIKey: VQJJKSUALOTQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[methyl(propan-2-yl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[isopropyl(methyl)amino]propanoate
• Synonyms: Ethyl 3-[isopropyl(methyl)amino]propanoate

Database IDs

• MDL Number: MFCD11652410
• PubChem SID: 160996702
• PubChem CID: 25219183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1981966
• LogD (pH = 7.4): -0.8961516
• Log P: 1.1812505
• Molar Refractivity: 49.4572 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false