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Amethocaine
CAS: 94-24-6 | C15H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-24-6
Molecular Formula:
C15H24N2O2
Molecular Mass:
264.37 g/mol
Names and Synonyms:
Amethocaine
Benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester
Benzoic acid, p-(butylamino)-, 2-(dimethylamino)ethyl ester
Anetain
Contralgin
2-Dimethylaminoethyl p-butylaminobenzoate
Fissucain
Intercain
Laudocaine
Medicaine
Meethobalm
Metraspray
Mucaesthin
Rexocaine
Uromucaesthin
Amethocaine
Butylocaine
Tetracaine
β-Dimethylaminoethyl p-butylaminobenzoate
β-Dimethylaminoethyl p-N-butylaminobenzoate
Pontocaine
Ametop
Medihaler-Tetracaine
2-(Dimethylamino)ethyl 4-(butylamino)benzoate
Identifiers:
SMILES:
CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChI:
InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
Key Properties
Boiling Point
220-224 °C @ Press: 3-4 Torr
CAS Common Chemistry
Melting Point
130 °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 | 264.37 g/mol | CAS Common Chemistry |
| 264.3689999999999 g/mol | RDKit | |
| 264.183778008 g/mol | RDKit | |
| Boiling Point | 220-224 °C @ Press: 3-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCN(C)C)C1=CC=C(C=C1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKCBAIGFKIBETG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Amethocaine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 2.617000000000001 | RDKit |
| Molar Refractivity | 78.67620000000005 | RDKit |
