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Agomelatine
CAS: 138112-76-2 | C15H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138112-76-2
Molecular Formula:
C15H17NO2
Molecular Mass:
243.31 g/mol
Names and Synonyms:
Agomelatine
Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-
N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide
S 20098
N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide
Agomelatine
Valdoxan
N-[2-(7-Methoxynaphthalen-1-yl)ethyl]acetamide
AGO 178
Thymanax
Identifiers:
SMILES:
COc1ccc2cccc(CCN=C(C)O)c2c1
InChI:
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
Key Properties
Melting Point
109-110 °C @ Solvent: Toluene, Hexane
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 | 243.31 g/mol | CAS Common Chemistry |
| 243.30599999999995 g/mol | RDKit | |
| 243.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCC1=CC=CC2=CC=C(OC)C=C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YJYPHIXNFHFHND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C @ Solvent: Toluene, Hexane | CAS Common Chemistry |
| Name | Agomelatine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 3.367300000000002 | RDKit |
| Molar Refractivity | 74.80880000000003 | RDKit |
