methyl 2-[(3,4-dimethoxyphenyl)amino]acetate

• ChemBase ID: 121028
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(cc(NCC(=O)OC)ccc1OC)OC
• Canonical SMILES: COC(=O)CNc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H15NO4/c1-14-9-5-4-8(6-10(9)15-2)12-7-11(13)16-3/h4-6,12H,7H2,1-3H3
• InChIKey: KQIAXHHPYWVMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,4-dimethoxyphenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(3,4-dimethoxyphenyl)amino]acetate
• Synonyms: methyl 2-((3,4-dimethoxyphenyl)amino)acetate

Database IDs

• PubChem SID: 162215381
• PubChem CID: 14630852

CALCULATED PROPERTIES

• Acid pKa: 16.9592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7539346
• LogD (pH = 7.4): 0.75455093
• Log P: 0.7545588
• Molar Refractivity: 60.0319 cm^3
• Polarizability: 22.831928 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true