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Mexiletine
CAS: 31828-71-4 | C11H17NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
31828-71-4
Molecular Formula:
C11H17NO
Molecular Mass:
179.26 g/mol
Names and Synonyms:
Mexiletine
2-Propanamine, 1-(2,6-dimethylphenoxy)-
Mexiletine
2-Amino-1-(2,6-dimethylphenoxy)propane
(±)-2-Amino-1-(2′,6′-dimethylphenoxy)propane
(±)-Mexiletine
dl-Mexiletine
(RS)-Mexiletine
[2-[(2,6-Dimethylphenyl)oxy]-1-methylethyl]amine
2-(2-Aminopropoxy)-1,3-dimethylbenzene
Ethylamine, 1-methyl-2-(2,6-xylyloxy)-
1-(2,6-Dimethylphenoxy)-2-propanamine
1-(2′,6′-Dimethylphenoxy)-2-aminopropane
1-Methyl-2-(2,6-xylyloxy)ethylamine
Identifiers:
SMILES:
Cc1cccc(C)c1OCC(C)N
InChI:
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
Key Properties
Melting Point
203-205 °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 | |
| Canonical SMILES | O(C=1C(=CC=CC1C)C)CC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | Mexiletine | 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 | 35.25 Ų | RDKit |
| LogP | 2.0294399999999997 | RDKit |
| Molar Refractivity | 55.06040000000003 | RDKit |
