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Molecule
Tocainide
CAS: 41708-72-9 · C11H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41708-72-9
- Molecular Formula
- C11H16N2O
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
41708-72-9
SMILES
Cc1cccc(C)c1N=C(O)C(C)N
InChI Key
BUJAGSGYPOAWEI-UHFFFAOYSA-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)
Names and Synonyms
- Tocainide Common Name
- Propanamide, 2-amino-N-(2,6-dimethylphenyl)- Synonym
- 2-Amino-N-(2,6-dimethylphenyl)propanamide Synonym
- 2-Amino-2′,6′-propionoxylidide Synonym
- Astra W 36095 Synonym
- W 36095 Synonym
- Tocainide Synonym
- (RS)-Tocainide Synonym
- (±)-Tocainide Synonym
- Racemic tocainide Synonym
- DL-Tocainide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.262 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 |
| 2.2386 | RDKit | |
| Molar Refractivity | 59.28920000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O.
