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Molecule
Xylometazoline
CAS: 526-36-3 · C16H24N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-36-3
- Molecular Formula
- C16H24N2
- Molecular Mass
- 244.38 g/mol
Identifiers
CAS Registry Number
526-36-3
SMILES
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChI Key
HUCJFAOMUPXHDK-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2/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)
Names and Synonyms
- Xylometazoline Synonym
- 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro- Synonym
- 2-Imidazoline, 2-(4-tert-butyl-2,6-dimethylbenzyl)- Synonym
- 2-[[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-1H-imidazole Synonym
- 2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline Synonym
- Otrivine Synonym
- Xylometazoline Synonym
- Otrivin Synonym
- 2-(4′-tert-Butyl-2′,6′-dimethylphenylmethyl)imidazoline Synonym
- 2-(4′-tert-Butyl-2′,6′-dimethylbenzyl)imidazoline Synonym
- Otriven Synonym
- Otrix Synonym
- Ba 11391 Synonym
- Rhinoxilin Synonym
- 2-(4-tert-Butyl-2,6-dimethyl-benzyl)-4,5-dihydro-1H-imidazole Synonym
- 2-[(4-tert-Butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.38 g/mol | CAS Common Chemistry |
| 244.38199999999995 g/mol | RDKit | |
| 244.382 g/mol | RDKit | |
| Canonical SMILES | N1=C(NCC1)CC=2C(=CC(=CC2C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H24N2/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) | CAS Common Chemistry |
| InChI Key | InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Xylometazoline | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.1451400000000014 | RDKit |
| 3.1451 | RDKit | |
| Molar Refractivity | 78.62470000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 244.19394876799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 244.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24N2.
