Back to Search
Molecule
Mexiletine
CAS: 31828-71-4 · C11H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31828-71-4
- Molecular Formula
- C11H17NO
- Molecular Mass
- 179.26 g/mol
Identifiers
CAS Registry Number
31828-71-4
SMILES
Cc1cccc(C)c1OCC(C)N
InChI Key
VLPIATFUUWWMKC-UHFFFAOYSA-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
Names and Synonyms
- Mexiletine Common Name
- 2-Propanamine, 1-(2,6-dimethylphenoxy)- Synonym
- Mexiletine Synonym
- 2-Amino-1-(2,6-dimethylphenoxy)propane Synonym
- (±)-2-Amino-1-(2′,6′-dimethylphenoxy)propane Synonym
- (±)-Mexiletine Synonym
- dl-Mexiletine Synonym
- (RS)-Mexiletine Synonym
- [2-[(2,6-Dimethylphenyl)oxy]-1-methylethyl]amine Synonym
- 2-(2-Aminopropoxy)-1,3-dimethylbenzene Synonym
- Ethylamine, 1-methyl-2-(2,6-xylyloxy)- Synonym
- 1-(2,6-Dimethylphenoxy)-2-propanamine Synonym
- 1-(2′,6′-Dimethylphenoxy)-2-aminopropane Synonym
- 1-Methyl-2-(2,6-xylyloxy)ethylamine 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 | |
| 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 |
| 2.0294 | RDKit | |
| Molar Refractivity | 55.06040000000003 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
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.
External Resources
Convert
Quick conversion
MW = 179.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17NO.
