Basic information
- CAS
40400-44-0- Standard SMILES
CN(C)CCO[C@H]1c2ccc(Cl)cc2OCC[C@@H]1c1ccccc1.Cl- InChIKey
KFCSNDPJFSVSET-OGPPPPIKSA-N- Molecular formula
- C20H25Cl2NO2
- Average molar mass
- 382.3 g/mol
- Monoisotopic mass
- 381.1262344
Names & identifiers
- Preferred name
- Ethanamine, 2-((8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy)-N,N-dimethyl-, hydrochloride, hydrate, trans-(1:1:1)
- IUPAC
- 2-[[(4R,5R)-8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]oxy]-N,N-dimethylethanamine;hydrochloride
Names & synonyms
40400-44-0DTXSID20193408trans-4-Phenyl-5-(2-dimethylaminoethoxy)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin HCl hydrateRefChem:339817DTXCID90115899Ethanamine, 2-((8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy)-N,N-dimethyl-, hydrochloride, hydrate, trans-(1:1:1)Ethanamine, 2-((8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy)-N,N-dimethyl-, hydrochloride, hydrate, trans- (1:1:1)Q268411962-[[(4R,5R)-8-chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]oxy]-N,N-dimethyl-ethanamine;hydrochloride2-{[(4R,5R)-8-Chloro-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]oxy}-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
Database identifiers
- CAS
40400-44-0- PubChem CID
- 198216
- DTXSID
DTXSID20193408
Properties
Computed structural properties
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 373
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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