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Molecule
Ramelteon
CAS: 196597-26-9 · C16H21NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 196597-26-9
- Molecular Formula
- C16H21NO2
- Molecular Mass
- 259.35 g/mol
Identifiers
CAS Registry Number
196597-26-9
SMILES
CCC(O)=NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChI Key
YLXDSYKOBKBWJQ-LBPRGKRZSA-N
InChI
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Names and Synonyms
- Ramelteon Common Name
- Propanamide, N-[2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]- Synonym
- Propanamide, N-[2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]-, (S)- Synonym
- N-[2-[(8S)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]propanamide Synonym
- TAK 375 Synonym
- Ramelteon Synonym
- (S)-N-[2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]propionamide Synonym
- Rozerem Synonym
- (S)-N-[2-(1,6,7,8-Tetrahydro-2H-indeno-[5,4-b]furan-8-yl)ethyl]propionamide Synonym
- Rozerm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.35 g/mol | CAS Common Chemistry |
| 259.349 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCC1C=2C(=CC=C3OCCC32)CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLXDSYKOBKBWJQ-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Ramelteon | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.4079000000000024 | RDKit |
| 3.4079 | RDKit | |
| 3.44 | chempirical lib | |
| Molar Refractivity | 76.54180000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 259.157228912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 259.35 g/mol. Edit any field — others recompute live.
