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Molecule
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
Identifiers
CAS Registry Number
138112-76-2
SMILES
COc1ccc2cccc(CCN=C(C)O)c2c1
InChI Key
YJYPHIXNFHFHND-UHFFFAOYSA-N
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)
Names and Synonyms
- Agomelatine Synonym
- Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]- Synonym
- N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide Synonym
- S 20098 Synonym
- N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide Synonym
- Agomelatine Synonym
- Valdoxan Synonym
- N-[2-(7-Methoxynaphthalen-1-yl)ethyl]acetamide Synonym
- AGO 178 Synonym
- Thymanax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Agomelatine | CAS Common Chemistry |
| Molecular Mass | 243.31 g/mol | CAS Common Chemistry |
| 243.30599999999995 g/mol | RDKit | |
| 243.306 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 |
| 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 |
| 3.3673 | RDKit | |
| Molar Refractivity | 74.80880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 243.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 243.31 g/mol. Edit any field — others recompute live.
