Ethyl 4-(2-methylpropanoylamino)benzoate
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Basic information
- CAS
86927-22-2- Standard SMILES
CCOC(=O)c1ccc(NC(=O)C(C)C)cc1- InChIKey
HBSXAZOKTSWTPA-UHFFFAOYSA-N- Molecular formula
- C13H17NO3
- Average molar mass
- 235.28 g/mol
- Monoisotopic mass
- 235.1208434
Names & identifiers
- Preferred name
- Ethyl 4-(2-methylpropanoylamino)benzoate
- IUPAC
- ethyl 4-(2-methylpropanoylamino)benzoate
- English name
- ETHYL 4-(2,2-DIMETHYLACETAMIDO)BENZOATE
- Molecular formula
- C13H17NO3
- Molecular weight
- 235.28
Names & synonyms
ethyl 4-(2-methylpropanoylamino)benzoate86927-22-2Ethyl 4-isobutyramidobenzoateethyl 4-(2-methylpropanamido)benzoateOprea1_492317SCHEMBL8887757ethyl4-(isobutyrylamino)benzoateDTXSID90356705HBSXAZOKTSWTPA-UHFFFAOYSA-NMFCD00095386STK122241AKOS000496138
Show more names
Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-, ethyl ester
Ethyl 4-(2-methylpropionylamino)benzoateST089297ethyl 4-[(2-methylpropanoyl)amino]benzoateCS-0361569ETHYL 4-(2,2-DIMETHYLACETAMIDO)BENZOATEAF-399/32351030
Database identifiers
- CAS
86927-22-2- PubChem CID
- 829360
- DTXSID
DTXSID90356705
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 88 °C · 88 °C(Solv: ethanol (64-17-5))
- Boiling point
- 404.4 · 404.4±28.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- pka
- 14.34 · 14.34±0.70(Predicted)
Related reactions
3 records
Compound notes
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