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Tocainide
CAS: 41708-72-9 | C11H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41708-72-9
Molecular Formula:
C11H16N2O
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Tocainide
Propanamide, 2-amino-N-(2,6-dimethylphenyl)-
2-Amino-N-(2,6-dimethylphenyl)propanamide
2-Amino-2′,6′-propionoxylidide
Astra W 36095
W 36095
Tocainide
(RS)-Tocainide
(±)-Tocainide
Racemic tocainide
DL-Tocainide
Identifiers:
SMILES:
Cc1cccc(C)c1N=C(O)C(C)N
InChI:
InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)
Key Properties
Melting Point
246-266 °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 | 192.26 g/mol | CAS Common Chemistry |
| 192.262 g/mol | RDKit | |
| 192.126263132 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-266 °C | CAS Common Chemistry |
| Name | Tocainide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.23864 | RDKit |
| Molar Refractivity | 59.28920000000002 | RDKit |
