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Molecule
Dextromethorphan
CAS: 125-71-3 · C18H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125-71-3
- Molecular Formula
- C18H25NO
- Molecular Mass
- 271.40 g/mol
Identifiers
CAS Registry Number
125-71-3
SMILES
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChI Key
MKXZASYAUGDDCJ-NJAFHUGGSA-N
InChI
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
Names and Synonyms
- Dextromethorphan Common Name
- Morphinan, 3-methoxy-17-methyl-, (9α,13α,14α)- Synonym
- 9α,13α,14α-Morphinan, 3-methoxy-17-methyl- Synonym
- (9α,13α,14α)-3-Methoxy-17-methylmorphinan Synonym
- Dextromethorphan Synonym
- d-Methorphan Synonym
- Ba 2666 Synonym
- (+)-3-Methoxy-17-methylmorphinan Synonym
- Nodex Synonym
- DEX Synonym
- (+)-Dextromethorphan Synonym
- 3-Methoxy-17-methyl-9α,13α,14α-morphinan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.40 g/mol | CAS Common Chemistry |
| 271.404 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKXZASYAUGDDCJ-NJAFHUGGSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Dextromethorphan | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 3.3834000000000026 | RDKit |
| 3.3834 | RDKit | |
| Molar Refractivity | 81.36900000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 271.19361442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 271.40 g/mol. Edit any field — others recompute live.
