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Xylometazoline
CAS: 526-36-3 | C16H24N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
526-36-3
Molecular Formula:
C16H24N2
Molecular Mass:
244.38 g/mol
Names and Synonyms:
Xylometazoline
1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-
2-Imidazoline, 2-(4-tert-butyl-2,6-dimethylbenzyl)-
2-[[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-1H-imidazole
2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline
Otrivine
Xylometazoline
Otrivin
2-(4′-tert-Butyl-2′,6′-dimethylphenylmethyl)imidazoline
2-(4′-tert-Butyl-2′,6′-dimethylbenzyl)imidazoline
Otriven
Otrix
Ba 11391
Rhinoxilin
2-(4-tert-Butyl-2,6-dimethyl-benzyl)-4,5-dihydro-1H-imidazole
2-[(4-tert-Butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole
Identifiers:
SMILES:
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
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)
Key Properties
Melting Point
132 °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 | 244.38 g/mol | CAS Common Chemistry |
| 244.38199999999995 g/mol | RDKit | |
| 244.19394876799998 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 |
| Molar Refractivity | 78.62470000000005 | RDKit |
