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Oxymetazoline
CAS: 1491-59-4 | C16H24N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1491-59-4
Molecular Formula:
C16H24N2O
Molecular Mass:
260.38 g/mol
Names and Synonyms:
Oxymetazoline
Hazol
Sinerol
Rhinolitan
Nezeril
Navisin
Rhinofrenol
Navasin
Phenol, 3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethyl-
Phenol, 6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethyl-
3-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol
6-tert-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol
Oxymethazoline
Oxymetazoline
Oxylazine
2-(4-tert-Butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline
Identifiers:
SMILES:
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChI:
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
Key Properties
Melting Point
181-183 °C
CAS Common Chemistry
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 | 260.38 g/mol | CAS Common Chemistry |
| 260.3809999999999 g/mol | RDKit | |
| 260.188863388 g/mol | RDKit | |
| Canonical SMILES | OC1=C(C(=C(C=C1C(C)(C)C)C)CC2=NCCN2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | Oxymetazoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 2.850740000000001 | RDKit |
| Molar Refractivity | 80.28950000000003 | RDKit |
