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Oxethazaine
CAS: 126-27-2 | C28H41N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
126-27-2
Molecular Formula:
C28H41N3O3
Molecular Mass:
467.65 g/mol
Names and Synonyms:
Oxethazaine
Acetamide, 2,2′-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl-
Acetamide, 2,2′-[(2-hydroxyethyl)imino]bis[N-(α,α-dimethylphenethyl)-N-methyl-
2,2′-[(2-Hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methylacetamide]
FH 099
Wy 806
Betalgil
2-Di(N-methyl-N-phenyl-tert-butyl-carbamoylmethyl)aminoethanol
2,2′-[(2-Hydroxyethyl)imino]bis[N-(α,α-dimethylphenethyl)-N-methylacetamide]
Oxaine
Oxethazaine
Mucoxin
Oxetacaine
Storocain
Storocaine
Topicain
2-[2-Hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
Identifiers:
SMILES:
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChI:
InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
Key Properties
Melting Point
104 °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 | 467.65 g/mol | CAS Common Chemistry |
| 467.6540000000002 g/mol | RDKit | |
| 467.314792172 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C)C(C)(C)CC=1C=CC=CC1)CN(CC(=O)N(C)C(C)(C)CC=2C=CC=CC2)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTLDJPRFCGDUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Oxethazaine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.09 Ų | RDKit |
| LogP | 3.2401000000000018 | RDKit |
| Molar Refractivity | 137.51579999999993 | RDKit |
