2-phenoxyethyl 2-aminobenzoate

• ChemBase ID: 121908
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)OCCOc2ccccc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)OCCOc1ccccc1
• InChI: InChI=1S/C15H15NO3/c16-14-9-5-4-8-13(14)15(17)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11,16H2
• InChIKey: RLXXBBHXOBWALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216261
• PubChem CID: 657660

CALCULATED PROPERTIES

• Acid pKa: 19.39481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.441689
• LogD (pH = 7.4): 3.4418445
• Log P: 3.4418464
• Molar Refractivity: 73.3359 cm^3
• Polarizability: 28.000645 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true