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Molecule
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
Identifiers
CAS Registry Number
552-79-4
SMILES
C[C@@H]([C@H](O)c1ccccc1)N(C)C
InChI Key
FMCGSUUBYTWNDP-ONGXEEELSA-N
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
Names and Synonyms
- N-Methylephedrine Common Name
- Benzenemethanol, α-[(1S)-1-(dimethylamino)ethyl]-, (αR)- Synonym
- Benzyl alcohol, α-[1-(dimethylamino)ethyl]-, (-)- Synonym
- Benzenemethanol, α-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]- Synonym
- Ephedrine, N-methyl-, L- Synonym
- (αR)-α-[(1S)-1-(Dimethylamino)ethyl]benzenemethanol Synonym
- (-)-N-Methylephedrine Synonym
- N-Methyl-L-ephedrine Synonym
- (1R,2S)-(-)-N-Methylephedrine Synonym
- N-Methylephedrine Synonym
- Methylephedrine Synonym
- (1R,2S)-N-Methylephedrine Synonym
- L-N-Methylephedrine Synonym
- (1R,2S)-2-Dimethylamino-1-phenylpropanol Synonym
- (1R,2S)-3-Dimethylamino-1-phenyl-1-propanol Synonym
- (1R,2S)-2-Dimethylamino-1-phenyl-1-propanol Synonym
- (-)-Methylephedrine Synonym
- (1R,2S)-Methylephedrine Synonym
- (1R,2S)-N-Methylephedrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.26 g/mol | CAS Common Chemistry |
| 179.26299999999998 g/mol | RDKit | |
| 179.263 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 1.6701 | RDKit |
| Molar Refractivity | 54.550800000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 179.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 179.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO.
