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Molecule
Moclobemide
CAS: 71320-77-9 · C13H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71320-77-9
- Molecular Formula
- C13H17ClN2O2
- Molecular Mass
- 268.74 g/mol
Identifiers
CAS Registry Number
71320-77-9
SMILES
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
InChI Key
YHXISWVBGDMDLQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
Names and Synonyms
- Moclobemide Synonym
- Benzamide, 4-chloro-N-[2-(4-morpholinyl)ethyl]- Synonym
- Manerix Synonym
- 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide Synonym
- Ro 11-1163 Synonym
- Moclobemide Synonym
- 4-Chloro-N-(2-morpholin-4-ylethyl)benzamide Synonym
- Aurorix Synonym
- 4-Chloro-N-(2-morpholinoethyl)benzamide Synonym
- Moclaime Synonym
- Ro 11-1163/000 Synonym
- p-Chloro-N-(2-morpholinoethyl)-benzamide Synonym
- Auromid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.74 g/mol | CAS Common Chemistry |
| 268.74399999999997 g/mol | RDKit | |
| 268.744 g/mol | RDKit | |
| 268.741 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCN1CCOCC1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | Moclobemide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| 41.57 Ų | RDKit | |
| 41.34 Ų | chempirical lib | |
| LogP | 1.4020000000000006 | RDKit |
| 1.402 | RDKit | |
| Molar Refractivity | 71.04420000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 268.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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
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MW = 268.74 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17ClN2O2.
