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Molecule
Dexmedetomidine
CAS: 113775-47-6 · C13H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113775-47-6
- Molecular Formula
- C13H16N2
- Molecular Mass
- 200.29 g/mol
Identifiers
CAS Registry Number
113775-47-6
SMILES
Cc1cccc([C@H](C)c2cnc[nH]2)c1C
InChI Key
CUHVIMMYOGQXCV-NSHDSACASA-N
InChI
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
Names and Synonyms
- Dexmedetomidine Common Name
- 1H-Imidazole, 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]- Synonym
- 1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, (S)- Synonym
- 1H-Imidazole, 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]- Synonym
- 5-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole Synonym
- Dexmedetomidine Synonym
- MPV 1440 Synonym
- (+)-Medetomidine Synonym
- d-Medetomidine Synonym
- (S)-Medetomidine Synonym
- 1H-Imidazole 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.29 g/mol | CAS Common Chemistry |
| 200.28500000000003 g/mol | RDKit | |
| 200.285 g/mol | RDKit | |
| Canonical SMILES | N1=CNC(=C1)C(C=2C=CC=C(C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N | CAS Common Chemistry |
| Name | Dexmedetomidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.1783400000000013 | RDKit |
| 3.1783 | RDKit | |
| Molar Refractivity | 62.02070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 200.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 200.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2.
