Basic information
- CAS
139084-66-5- Standard SMILES
CC(C)NC(CC(=O)c1ccc(Cl)cc1)C(=O)O- InChIKey
XUNABFHVXQPMOS-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO3
- Average molar mass
- 269.72 g/mol
- Monoisotopic mass
- 269.0818711
Names & identifiers
- Preferred name
- 4-Chloro-alpha-((1-methylethyl)amino)-gamma-oxobenzenebutanoic acid
- IUPAC
- 4-(4-chlorophenyl)-4-oxo-2-(propan-2-ylamino)butanoic acid
Names & synonyms
139084-66-5RefChem:10705104-Chloro-alpha-((1-methylethyl)amino)-gamma-oxobenzenebutanoic acid4-Chloro-alpha-((1-methylethyl)amino)-gamma-oxobenzenebutanoic acid hydrateBenzenebutanoic acid, 4-chloro-alpha-((1-methylethyl)amino)-gamma-oxo-, hydrateDTXSID709303254-(4-Chlorophenyl)-4-oxo-2-[(propan-2-yl)amino]butanoic acid
Database identifiers
- CAS
139084-66-5- PubChem CID
- 3071815
- DTXSID
DTXSID70930325
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 299
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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