4-{[1-(2,5-dimethylphenyl)ethyl]amino}-3-methylbenzoic acid

• ChemBase ID: 278125
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: N(c1c(cc(C(=O)O)cc1)C)C(c1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(Nc1ccc(cc1C)C(=O)O)C)C
• InChI: InChI=1S/C18H21NO2/c1-11-5-6-12(2)16(9-11)14(4)19-17-8-7-15(18(20)21)10-13(17)3/h5-10,14,19H,1-4H3,(H,20,21)
• InChIKey: QRRAMXGTVIWMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,5-dimethylphenyl)ethyl]amino}-3-methylbenzoic acid
• IUPAC Traditional name: 4-{[1-(2,5-dimethylphenyl)ethyl]amino}-3-methylbenzoic acid
• Synonyms: 4-{[1-(2,5-dimethylphenyl)ethyl]amino}-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD13783723
• PubChem SID: 164334035
• PubChem CID: 43736021

CALCULATED PROPERTIES

• Acid pKa: 4.728177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9371097
• LogD (pH = 7.4): 2.1608377
• Log P: 4.7849193
• Molar Refractivity: 87.663 cm^3
• Polarizability: 32.362682 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 4.934

Product Information

• Purity: 95%