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

• ChemBase ID: 24375
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CCNC(C)C)OCC
• Canonical SMILES: CCOC(=O)CCNC(C)C
• InChI: InChI=1S/C8H17NO2/c1-4-11-8(10)5-6-9-7(2)3/h7,9H,4-6H2,1-3H3
• InChIKey: BGEHOKVPALSAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01475850
• PubChem SID: 160987682
• PubChem CID: 12636111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4026217
• LogD (pH = 7.4): -1.495956
• Log P: 0.7982026
• Molar Refractivity: 44.1625 cm^3
• Polarizability: 17.757055 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