Basic information
- CAS
40616-78-2- Standard SMILES
C[NH+](CCCCl)Cc1ccccc1Br.O=C([O-])C(=O)O- InChIKey
FYHQYAJNPCRSBN-UHFFFAOYSA-N- Molecular formula
- C13H17BrClNO4
- Average molar mass
- 366.63 g/mol
- Monoisotopic mass
- 365.00295
Names & identifiers
- Preferred name
- Benzylamine, o-bromo-N-(3-chloropropyl)-N-methyl-, oxalate
- IUPAC
- (2-bromophenyl)methyl-(3-chloropropyl)-methylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
BENZYLAMINE, o-BROMO-N-(3-CHLOROPROPYL)-N-METHYL-, OXALATEo-Bromo-N-(3-chloropropyl)-N-methylbenzylamine oxalate40616-78-2DTXSID10193619RefChem:328828DTXCID00116110N-[(2-Bromophenyl)methyl]-3-chloro-N-methylpropan-1-aminium hydrogen ethanedioate
Database identifiers
- CAS
40616-78-2- PubChem CID
- 38538
- DTXSID
DTXSID10193619
Properties
Computed structural properties
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 232
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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