Benzylamine, p-bromo-N-(2-chloroethyl)-N-(2-(p-cymene-3-yloxy)ethyl)-, hydrochloride

HCID 28082

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Basic information

CAS: 16793-70-7
Standard SMILES: Cc1ccc(C(C)C)c(OCC[NH+](CCCl)Cc2ccc(Br)cc2)c1.[Cl-]
InChIKey: IHWKJBFRXRXOMP-UHFFFAOYSA-N
Molecular formula: C21H28BrCl2NO
Average molar mass: 461.3 g/mol
Monoisotopic mass: 459.07313

Names & identifiers

Preferred name: Benzylamine, p-bromo-N-(2-chloroethyl)-N-(2-(p-cymene-3-yloxy)ethyl)-, hydrochloride
IUPAC: (4-bromophenyl)methyl-(2-chloroethyl)-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]azanium chloride

Names & synonyms

16793-70-7Benzylamine, p-bromo-N-(2-chloroethyl)-N-(2-(p-cymene-3-yloxy)ethyl)-, hydrochlorideRefChem:1079532p-Bromo-N-(2-chloroethyl)-N-(2-(p-cymene-3-yloxy)ethyl)benzylamine hydrochlorideWV 820

Database identifiers

CAS: 16793-70-7
PubChem CID: 28082

Properties

Computed structural properties

Topological polar surface area: 13.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 9
Heavy atoms: 26
Formal charge: 0
Complexity: 360

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