2-(ethylamino)-5-methylbenzoic acid

• ChemBase ID: 312657
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)O)c(ccc(c1)C)NCC
• Canonical SMILES: CCNc1ccc(cc1C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-3-11-9-5-4-7(2)6-8(9)10(12)13/h4-6,11H,3H2,1-2H3,(H,12,13)
• InChIKey: BBEOAXDWSOBKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(ethylamino)-5-methylbenzoic acid
• Synonyms: 2-(ethylamino)-5-methylbenzoic acid

Database IDs

• CAS Number: 54675-17-1
• MDL Number: MFCD07439743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6133001
• LogD (pH = 7.4): -0.045340106
• Log P: 2.0465684
• Molar Refractivity: 53.2978 cm^3
• Polarizability: 19.241024 Å^3
• Polar Surface Area: 49.33 Å^2