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Molecule
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
Identifiers
CAS Registry Number
61-12-1
SMILES
CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1.Cl
InChI Key
IVHBBMHQKZBJEU-UHFFFAOYSA-N
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
Names and Synonyms
- Dibucaine Hydrochloride Common Name
- 4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, hydrochloride (1:1) Synonym
- Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, monohydrochloride Synonym
- 4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-, monohydrochloride Synonym
- Benzolin (local anesthetic) Synonym
- 2-n-Butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride Synonym
- 2-Butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride Synonym
- 2-Butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride Synonym
- Cinchocaine hydrochloride Synonym
- Cinchocainium chloride Synonym
- Dibucaine hydrochloride Synonym
- Nupercaine hydrochloride Synonym
- Percaine Synonym
- Sovcaine Synonym
- Cincaine chloride Synonym
- Benzolin Synonym
- Sovcain Synonym
- Percain Synonym
- Percamin S Synonym
- Cincaine Synonym
- 2-Butoxy-N-(2-(diethylamino)ethyl)quinoline-4-carboxamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.93 g/mol | CAS Common Chemistry |
| 379.93199999999996 g/mol | RDKit | |
| 379.932 g/mol | RDKit | |
| 379.929 g/mol | chempirical lib | |
| 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 |
| 57.19 Ų | chempirical lib | |
| LogP | 4.481900000000005 | RDKit |
| 4.4819 | RDKit | |
| 4.69 | chempirical lib | |
| Molar Refractivity | 111.21480000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 379.20265488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 379.93 g/mol. Edit any field — others recompute live.
