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Molecule
1H-Imidazole, 5-[1-(2,3-Dimethylphenyl)Ethyl]-, Hydrochloride (1:1)
CAS: 86347-15-1 · C13H17ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86347-15-1
- Molecular Formula
- C13H17ClN2
- Molecular Mass
- 236.75 g/mol
Identifiers
CAS Registry Number
86347-15-1
SMILES
Cc1cccc(C(C)c2cnc[nH]2)c1C.Cl
InChI Key
VPNGEIHDPSLNMU-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2.ClH/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);1H
Names and Synonyms
- 1H-Imidazole, 5-[1-(2,3-Dimethylphenyl)Ethyl]-, Hydrochloride (1:1) Systematic Name
- 1H-Imidazole, 5-[1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1) Synonym
- 1H-Imidazole, 4-[1-(2,3-dimethylphenyl)ethyl]-, monohydrochloride Synonym
- Medetomidine hydrochloride Synonym
- Domitor Synonym
- MPV 785 Synonym
- Zalopine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.75 g/mol | CAS Common Chemistry |
| 236.74600000000004 g/mol | RDKit | |
| 236.746 g/mol | RDKit | |
| 236.743 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=CNC(=C1)C(C=2C=CC=C(C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VPNGEIHDPSLNMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole, 5-[1-(2,3-dimethylphenyl)ethyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.600140000000003 | RDKit |
| 3.6001 | RDKit | |
| Molar Refractivity | 69.26870000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 236.10802622399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 236.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17ClN2.
