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Chemistry

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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

Clobenzorex Hydrochloride

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 Formula	C₁₆H₁₉Cl₂N
Molecular Weight	296.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	295.0894550 g/mol
Monoisotopic Mass	295.0894550 g/mol
Topological Polar Surface Area	12 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2