ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate

• ChemBase ID: 55973
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(cc(cc1C)N)C)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1c(C)cc(cc1C)N
• InChI: InChI=1S/C12H17NO3/c1-4-15-11(14)7-16-12-8(2)5-10(13)6-9(12)3/h5-6H,4,7,13H2,1-3H3
• InChIKey: DLTDKKKHNQCGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
• Synonyms: Ethyl (4-amino-2,6-dimethylphenoxy)acetate

Database IDs

• MDL Number: MFCD07658369
• PubChem SID: 162060736
• PubChem CID: 5305638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.746338
• LogD (pH = 7.4): 1.9899718
• Log P: 1.9941767
• Molar Refractivity: 62.9063 cm^3
• Polarizability: 23.813435 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false