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Molecule
Tasimelteon
CAS: 609799-22-6 · C15H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 609799-22-6
- Molecular Formula
- C15H19NO2
- Molecular Mass
- 245.32 g/mol
Identifiers
CAS Registry Number
609799-22-6
SMILES
CCC(O)=NC[C@@H]1C[C@H]1c1cccc2c1CCO2
InChI Key
PTOIAAWZLUQTIO-GXFFZTMASA-N
InChI
InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
Names and Synonyms
- Tasimelteon Common Name
- Propanamide, N-[[(1R,2R)-2-(2,3-dihydro-4-benzofuranyl)cyclopropyl]methyl]- Synonym
- N-[[(1R,2R)-2-(2,3-Dihydro-4-benzofuranyl)cyclopropyl]methyl]propanamide Synonym
- BMS 214778 Synonym
- (1R-trans)-N-[[2-(2,3-Dihydro-4-benzofuranyl)cyclopropyl]methyl]propanamide Synonym
- MA 1 Synonym
- VEC 162 Synonym
- Tasimelteon Synonym
- N-[[(1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide Synonym
- Hetlioz Synonym
- (-)-Tasimelteon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.32 g/mol | CAS Common Chemistry |
| 245.32199999999997 g/mol | RDKit | |
| 245.322 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1CC1C=2C=CC=C3OCCC32)CC | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTOIAAWZLUQTIO-GXFFZTMASA-N | CAS Common Chemistry |
| Name | Tasimelteon | 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 | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 3.0915000000000017 | RDKit |
| 3.0915 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 71.71080000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 245.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 245.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H19NO2.
