4-[(ethylamino)methyl]benzoic acid

• ChemBase ID: 308209
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1ccc(cc1)CNCC)O
• Canonical SMILES: CCNCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H13NO2/c1-2-11-7-8-3-5-9(6-4-8)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: KODMOSQIPPHQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylamino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(ethylamino)methyl]benzoic acid
• Synonyms: 4-[(ethylamino)methyl]benzoic acid

Database IDs

• CAS Number: 96084-39-8
• MDL Number: MFCD08756351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9318873
• LogD (pH = 7.4): -0.92702067
• Log P: -0.92613393
• Molar Refractivity: 51.3108 cm^3
• Polarizability: 19.695642 Å^3
• Polar Surface Area: 49.33 Å^2