ethyl 2-[(propan-2-yl)amino]acetate

• ChemBase ID: 261669
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CNC(C)C)OCC
• Canonical SMILES: CCOC(=O)CNC(C)C
• InChI: InChI=1S/C7H15NO2/c1-4-10-7(9)5-8-6(2)3/h6,8H,4-5H2,1-3H3
• InChIKey: ROGQHXXFNVNMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(propan-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-(isopropylamino)acetate
• Synonyms: ethyl 2-(propan-2-ylamino)acetate

Database IDs

• MDL Number: MFCD11149656
• PubChem SID: 164317579
• PubChem CID: 351625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58678657
• LogD (pH = 7.4): 0.49462682
• Log P: 0.56118983
• Molar Refractivity: 39.4631 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%