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N-Methylephedrine
CAS: 552-79-4 | C11H17NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
552-79-4
Molecular Formula:
C11H17NO
Molecular Mass:
179.26 g/mol
Names and Synonyms:
N-Methylephedrine
Benzenemethanol, α-[(1S)-1-(dimethylamino)ethyl]-, (αR)-
Benzyl alcohol, α-[1-(dimethylamino)ethyl]-, (-)-
Benzenemethanol, α-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-
Ephedrine, N-methyl-, L-
(αR)-α-[(1S)-1-(Dimethylamino)ethyl]benzenemethanol
(-)-N-Methylephedrine
N-Methyl-L-ephedrine
(1R,2S)-(-)-N-Methylephedrine
N-Methylephedrine
Methylephedrine
(1R,2S)-N-Methylephedrine
L-N-Methylephedrine
(1R,2S)-2-Dimethylamino-1-phenylpropanol
(1R,2S)-3-Dimethylamino-1-phenyl-1-propanol
(1R,2S)-2-Dimethylamino-1-phenyl-1-propanol
(-)-Methylephedrine
(1R,2S)-Methylephedrine
(1R,2S)-N-Methylephedrin
Identifiers:
SMILES:
C[C@@H]([C@H](O)c1ccccc1)N(C)C
InChI:
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1
Key Properties
Melting Point
87.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999998 g/mol | RDKit | |
| 179.131014164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methylephedrine | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)C(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FMCGSUUBYTWNDP-ONGXEEELSA-N | CAS Common Chemistry |
| Melting Point | 87.5 °C | CAS Common Chemistry |
| Name | Methylephedrine | CAS Common Chemistry |
| N-Methylephedrine | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.6701 | RDKit |
| Molar Refractivity | 54.550800000000045 | RDKit |
