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Molecule
Amethocaine
CAS: 94-24-6 · C15H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-24-6
- Molecular Formula
- C15H24N2O2
- Molecular Mass
- 264.37 g/mol
Identifiers
CAS Registry Number
94-24-6
SMILES
CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChI Key
GKCBAIGFKIBETG-UHFFFAOYSA-N
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
Names and Synonyms
- Amethocaine Common Name
- Benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester Synonym
- Benzoic acid, p-(butylamino)-, 2-(dimethylamino)ethyl ester Synonym
- Anetain Synonym
- Contralgin Synonym
- 2-Dimethylaminoethyl p-butylaminobenzoate Synonym
- Fissucain Synonym
- Intercain Synonym
- Laudocaine Synonym
- Medicaine Synonym
- Meethobalm Synonym
- Metraspray Synonym
- Mucaesthin Synonym
- Rexocaine Synonym
- Uromucaesthin Synonym
- Amethocaine Synonym
- Butylocaine Synonym
- Tetracaine Synonym
- β-Dimethylaminoethyl p-butylaminobenzoate Synonym
- β-Dimethylaminoethyl p-N-butylaminobenzoate Synonym
- Pontocaine Synonym
- Ametop Synonym
- Medihaler-Tetracaine Synonym
- 2-(Dimethylamino)ethyl 4-(butylamino)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.37 g/mol | CAS Common Chemistry |
| 264.3689999999999 g/mol | RDKit | |
| 264.369 g/mol | RDKit | |
| 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 |
| 41.34 Ų | chempirical lib | |
| LogP | 2.617000000000001 | RDKit |
| 2.617 | RDKit | |
| Molar Refractivity | 78.67620000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 264.183778008 g/mol | RDKit |
| Boiling Point | 220-224 °C @ 3-4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 264.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24N2O2.
