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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
Names and Synonyms:
Moclobemide
Benzamide, 4-chloro-N-[2-(4-morpholinyl)ethyl]-
Manerix
4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide
Ro 11-1163
Moclobemide
4-Chloro-N-(2-morpholin-4-ylethyl)benzamide
Aurorix
4-Chloro-N-(2-morpholinoethyl)benzamide
Moclaime
Ro 11-1163/000
p-Chloro-N-(2-morpholinoethyl)-benzamide
Auromid
Identifiers:
SMILES:
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
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)
Key Properties
Melting Point
137 °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 | 268.74 g/mol | CAS Common Chemistry |
| 268.74399999999997 g/mol | RDKit | |
| 268.097855464 g/mol | RDKit | |
| 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 |
| LogP | 1.4020000000000006 | RDKit |
| Molar Refractivity | 71.04420000000003 | RDKit |
