Back to Search
Xylometazoline Hydrochloride
CAS: 1218-35-5 | C16H25ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1218-35-5
Molecular Formula:
C16H25ClN2
Molecular Mass:
280.84 g/mol
Names and Synonyms:
Xylometazoline Hydrochloride
1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, hydrochloride (1:1)
2-Imidazoline, 2-(4-tert-butyl-2,6-dimethylbenzyl)-, monohydrochloride
1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, monohydrochloride
Otrivin hydrochloride
Otrivine hydrochloride
Xylometazoline hydrochloride
Otrivine
Galazolin
Novorin
Neo-Synephrine II
Therapin
Olynth
Neo-Rinoleina
Xymelin
Brizolin
Rhinex
Rhinostop
Oxymetalozine hydrochloride
Nasoferm
Blox 4
Identifiers:
SMILES:
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
InChI:
InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.84 g/mol | CAS Common Chemistry |
| 280.8429999999999 g/mol | RDKit | |
| 280.17062648 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=C(NCC1)CC=2C(=CC(=CC2C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YGWFCQYETHJKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xylometazoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 3.566940000000003 | RDKit |
| Molar Refractivity | 85.87270000000004 | RDKit |
