hexyl 2-aminobenzoate

• ChemBase ID: 120348
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(C(=O)OCCCCCC)c(N)cccc1
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1N
• InChI: InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10,14H2,1H3
• InChIKey: YMQOKTHPONOAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 2-aminobenzoate
• IUPAC Traditional name: hexyl 2-aminobenzoate
• Synonyms: hexyl 2-aminobenzoate

Database IDs

• PubChem SID: 162214701
• PubChem CID: 87500

CALCULATED PROPERTIES

• Acid pKa: 19.398342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.01062
• LogD (pH = 7.4): 4.0108304
• Log P: 4.0108333
• Molar Refractivity: 65.8593 cm^3
• Polarizability: 25.095505 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true