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Dibucaine Hydrochloride
CAS: 61-12-1 | C20H30ClN3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61-12-1
Molecular Formula:
C20H30ClN3O2
Molecular Mass:
379.93 g/mol
Names and Synonyms:
Dibucaine Hydrochloride
4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, hydrochloride (1:1)
Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, monohydrochloride
4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, monohydrochloride
Benzolin (local anesthetic)
2-n-Butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride
2-Butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride
2-Butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride
Cinchocaine hydrochloride
Cinchocainium chloride
Dibucaine hydrochloride
Nupercaine hydrochloride
Percaine
Sovcaine
Cincaine chloride
Benzolin
Sovcain
Percain
Percamin S
Cincaine
2-Butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide hydrochloride
Identifiers:
SMILES:
CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1.Cl
InChI:
InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H
Key Properties
Melting Point
94 °C (decomp)
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 | 379.93 g/mol | CAS Common Chemistry |
| 379.93199999999996 g/mol | RDKit | |
| 379.20265488 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NCCN(CC)CC)C=1C=C(N=C2C=CC=CC21)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IVHBBMHQKZBJEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C (decomp) | CAS Common Chemistry |
| Name | Dibucaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.95 Ų | RDKit |
| LogP | 4.481900000000005 | RDKit |
| Molar Refractivity | 111.21480000000007 | RDKit |
