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Molecule
Oxymetazoline
CAS: 1491-59-4 · C16H24N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1491-59-4
- Molecular Formula
- C16H24N2O
- Molecular Mass
- 260.38 g/mol
Identifiers
CAS Registry Number
1491-59-4
SMILES
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChI Key
WYWIFABBXFUGLM-UHFFFAOYSA-N
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)
Names and Synonyms
- Oxymetazoline Common Name
- Navisin Synonym
- Hazol Synonym
- Sinerol Synonym
- Rhinolitan Synonym
- Nezeril Synonym
- Rhinofrenol Synonym
- Navasin Synonym
- Phenol, 3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethyl- Synonym
- Phenol, 6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethyl- Synonym
- 3-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol Synonym
- 6-tert-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol Synonym
- Oxymethazoline Synonym
- Oxymetazoline Synonym
- Oxylazine Synonym
- 2-(4-tert-Butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.38 g/mol | CAS Common Chemistry |
| 260.3809999999999 g/mol | RDKit | |
| 260.381 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 |
| 44.62 Ų | RDKit | |
| LogP | 2.850740000000001 | RDKit |
| 2.8507 | RDKit | |
| Molar Refractivity | 80.28950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 260.188863388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 260.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24N2O.
