5-methyl-2-(propylamino)benzoic acid

• ChemBase ID: 312421
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(C(=O)O)c(ccc(c1)C)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-3-6-12-10-5-4-8(2)7-9(10)11(13)14/h4-5,7,12H,3,6H2,1-2H3,(H,13,14)
• InChIKey: FSLYOLFBOWPGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propylamino)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(propylamino)benzoic acid
• Synonyms: 5-methyl-2-(propylamino)benzoic acid

Database IDs

• CAS Number: 893727-34-9
• MDL Number: MFCD07439744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.114943
• LogD (pH = 7.4): 0.47905692
• Log P: 2.509062
• Molar Refractivity: 57.8218 cm^3
• Polarizability: 21.080107 Å^3
• Polar Surface Area: 49.33 Å^2