[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
Basic information
- CAS
722486-42-2- Standard SMILES
CCCC(=O)OCC(=O)NCc1ccc(Cl)cc1- InChIKey
ALIPDJNOJJSPNF-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO3
- Average molar mass
- 269.72 g/mol
- Monoisotopic mass
- 269.0818711
Names & identifiers
- Preferred name
- [2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
- IUPAC
- [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoate
Names & synonyms
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] butanoateMLS001006142CHEMBL1714287DTXSID001324277HMS2720P19AKOS033701119722486-42-2SMR000349206Z197005212-{[(4-Chlorophenyl)methyl]amino}-2-oxoethyl butanoate
Database identifiers
- CAS
722486-42-2- PubChem CID
- 2371650
- DTXSID
DTXSID001324277- ChEMBL
CHEMBL1714287
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Solubility35.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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