Basic information
- CAS
56795-29-0- Standard SMILES
CC(C)(C)[NH2+]CC(O)c1cc(Br)c(N)c(C#N)c1.[Cl-]- InChIKey
CNRVBHZYPJXYDD-UHFFFAOYSA-N- Molecular formula
- C13H19BrClN3O
- Average molar mass
- 348.66 g/mol
- Monoisotopic mass
- 347.04
Names & identifiers
- Preferred name
- Benzonitrile, 2-amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)-, hydrochloride
- IUPAC
- [2-(4-amino-3-bromo-5-cyanophenyl)-2-hydroxyethyl]-tert-butylazanium chloride
Names & synonyms
Benzonitrile, 2-amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)-, hydrochloride2-Amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)benzonitrile hydrochlorideBenzonitrile, 2-amino-3-bromo-5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-, HCl56795-29-0RefChem:327998
Database identifiers
- CAS
56795-29-0- PubChem CID
- 42002
Properties
Computed structural properties
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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