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2D Structure
Also known as: 5843-53-8, N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride, N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine;hydrochloride, Dsstox_cid_26145, Dsstox_rid_81377, Dsstox_gsid_46145
Molecular Formula
C16H19Cl2N
Molecular Weight
296.2  g/mol
InChI Key
ASTCUURTJCZRSC-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine;hydrochloride
2.1.2 InChI
InChI=1S/C16H18ClN.ClH/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17;/h2-10,13,18H,11-12H2,1H3;1H
2.1.3 InChI Key
ASTCUURTJCZRSC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(CC1=CC=CC=C1)NCC2=CC=CC=C2Cl.Cl
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Clobenzorex

2. Clobenzorex, (+-)-isomer

2.2.2 Depositor-Supplied Synonyms

1. 5843-53-8

2. N-(2-chlorobenzyl)-1-phenylpropan-2-amine Hydrochloride

3. N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine;hydrochloride

4. Dsstox_cid_26145

5. Dsstox_rid_81377

6. Dsstox_gsid_46145

7. Cas-5843-53-8

8. Ncgc00160424-01

9. Clobenzorexhcl

10. Chembl2360490

11. Dtxsid0046145

12. Tox21_111806

13. Mfcd00242899

14. Akos027383849

15. Tox21_111806_1

16. Ncgc00160424-02

17. Cs-0322885

18. Ft-0665103

19. Ft-0665104

20. Clobenzorex Hydrochloride 1.0 Mg/ml In Methanol (as Free Base)

21. [(2-chlorophenyl)methyl](1-phenylpropan-2-yl)amine Hydrochloride

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 296.2 g/mol
Molecular Formula C16H19Cl2N
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass295.0894550 g/mol
Monoisotopic Mass295.0894550 g/mol
Topological Polar Surface Area12 Ų
Heavy Atom Count19
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2