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Molecule
Tetrahydrozoline Hydrochloride
CAS: 522-48-5 · C13H17ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 522-48-5
- Molecular Formula
- C13H17ClN2
- Molecular Mass
- 236.75 g/mol
Identifiers
CAS Registry Number
522-48-5
SMILES
Cl.c1ccc2c(c1)CCCC2C1=NCCN1
InChI Key
BJORNXNYWNIWEY-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
Names and Synonyms
- Tetrahydrozoline Hydrochloride Common Name
- 1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, hydrochloride (1:1) Synonym
- 2-Imidazoline, 2-(1,2,3,4-tetrahydro-1-naphthyl)-, monohydrochloride Synonym
- 1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-, monohydrochloride Synonym
- 2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline hydrochloride Synonym
- Tyzanol hydrochloride Synonym
- Tyzine hydrochloride Synonym
- Visine hydrochloride Synonym
- Tetrahydrozoline hydrochloride Synonym
- Tyzine Synonym
- Tetryzoline hydrochloride Synonym
- Visine Synonym
- Tizine Synonym
- Yxin Synonym
- Soothe Synonym
- Tinarhinin Synonym
- Murine Plus Synonym
- Tyzanol Synonym
- Vislin Synonym
- 2-(1,2,3,4-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.75 g/mol | CAS Common Chemistry |
| 236.74599999999998 g/mol | RDKit | |
| 236.746 g/mol | RDKit | |
| 236.743 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=C(NCC1)C2C=3C=CC=CC3CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=BJORNXNYWNIWEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256-257 °C (decomp) | CAS Common Chemistry |
| Name | Tetrahydrozoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 2.5300000000000002 | RDKit |
| 2.53 | RDKit | |
| Molar Refractivity | 69.67370000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 236.10802622399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
