CAS 54114-10-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H/t9-,11-;/m1./s1

2.1.3 InChI Key

NTCYWJCEOILKNG-FOKYBFFNSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=CC=C1)O)N(C)C.Cl

2.1.5 Isomeric SMILES

C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C.Cl

2.2 Other Identifiers

2.2.1 UNII

P982XVV768

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 54114-10-2

2. Methylephedrine Hydrochloride, (+)-

3. P982xvv768

4. Rac-methyl Ephedrine Hydrochloride

5. (1s,2r)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride

6. 18760-80-0

7. D-methylephedrine Hydrochloride

8. Unii-p982xvv768

9. (s-(r*,s*))-alpha-(1-(dimethylamino)ethyl)benzenemethanol Hydrochloride

10. Benzenemethanol, Alpha-(1-(dimethylamino)ethyl)-, Hydrochloride, (s-(r*,s*))-

11. Dtxsid00202461

12. Methylephedrine Hydrochloride, D-

13. Norephedrine, N,n-dimethyl, Hydrochloride

14. N-methylephedrine D-form Hydrochloride [mi]

15. Q27286401

16. Benzenemethanol, .alpha.-(1-(dimethylamino)ethyl)-, Hydrochloride, (s-(r*,s*))-

17. Benzenemethanol, .alpha.-((1r)-1-(dimethylamino)ethyl)-, Hydrochloride (1:1), (.alpha.s)-

18. Benzenemethanol, .alpha.-((1r)-1-(dimethylamino)ethyl)-, Hydrochloride, (.alpha.s)-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈ClNO
Molecular Weight	215.72 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	215.1076919 g/mol
Monoisotopic Mass	215.1076919 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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