2-[(2,6-dimethylphenyl)amino]propanoic acid

• ChemBase ID: 311915
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N(c1c(cccc1C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Nc1c(C)cccc1C)C
• InChI: InChI=1S/C11H15NO2/c1-7-5-4-6-8(2)10(7)12-9(3)11(13)14/h4-6,9,12H,1-3H3,(H,13,14)
• InChIKey: WMSDRWJBTDSIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)amino]propanoic acid
• Synonyms: N-(2,6-dimethylphenyl)alanine

Database IDs

• CAS Number: 67617-64-5
• MDL Number: MFCD08691770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5030938
• LogD (pH = 7.4): -0.08894484
• Log P: 1.9049232
• Molar Refractivity: 56.9127 cm^3
• Polarizability: 21.032272 Å^3
• Polar Surface Area: 49.33 Å^2