C13639

Synopsis, Chemistry

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2 Dossiers, 2 Listed Dossiers

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Also known as: 18760-80-0, Rac-methyl ephedrine hydrochloride, L-n-methylephedrine hydrochloride, Methy-f (tn), Chebi:79398, Dtxsid40916196

Molecular Formula

C₁₁H₁₈ClNO

Molecular Weight

215.72 g/mol

InChI Key

NTCYWJCEOILKNG-UHFFFAOYSA-N

1 2D Structure

C13639

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.3 InChI Key

NTCYWJCEOILKNG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18760-80-0

2. Rac-methyl Ephedrine Hydrochloride

3. L-n-methylephedrine Hydrochloride

4. Methy-f (tn)

5. Chebi:79398

6. Dtxsid40916196

7. (+/-)-n-methylephedrine Hydrochloride

8. Dl-methylephedrine Hydrochloride (jp17)

9. D02109

10. 760m800

11. J-012074

12. Q27148434

13. 2-(dimethylamino)-1-phenylpropan-1-ol--hydrogen Chloride (1/1)

2.3 Create Date

2006-10-25

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	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2