3-[ethyl(3-methoxyphenyl)amino]propanoic acid

• ChemBase ID: 31897
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(C(=O)O)CN(c1cc(OC)ccc1)CC
• Canonical SMILES: CCN(c1cccc(c1)OC)CCC(=O)O
• InChI: InChI=1S/C12H17NO3/c1-3-13(8-7-12(14)15)10-5-4-6-11(9-10)16-2/h4-6,9H,3,7-8H2,1-2H3,(H,14,15)
• InChIKey: HRTTZDJOYAFHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(3-methoxyphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[ethyl(3-methoxyphenyl)amino]propanoic acid
• Synonyms: 3-[Ethyl-(3-methoxy-phenyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD09755045
• PubChem SID: 160995204
• PubChem CID: 10220133

CALCULATED PROPERTIES

• Acid pKa: 3.493073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93925315
• LogD (pH = 7.4): -0.77382267
• Log P: 1.4493548
• Molar Refractivity: 62.4824 cm^3
• Polarizability: 23.713604 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false