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Molecule
Dibucaine
CAS: 85-79-0 · C20H29N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-79-0
- Molecular Formula
- C20H29N3O2
- Molecular Mass
- 343.47 g/mol
Identifiers
CAS Registry Number
85-79-0
SMILES
CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1
InChI Key
PUFQVTATUTYEAL-UHFFFAOYSA-N
InChI
InChI=1S/C20H29N3O2/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)
Names and Synonyms
- Dibucaine Common Name
- 4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]- Synonym
- Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]- Synonym
- 2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide Synonym
- 2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide Synonym
- Dibucaine Synonym
- Dibucaine base Synonym
- Nupercainal Synonym
- Nupercaine Synonym
- N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide Synonym
- Cinchocaine Synonym
- Dermacaine Synonym
- Percamine Synonym
- NSC 159055 Synonym
- 2-Butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.47 g/mol | CAS Common Chemistry |
| 343.471 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCN(CC)CC)C=1C=C(N=C2C=CC=CC21)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H29N3O2/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) | CAS Common Chemistry |
| InChI Key | InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Dibucaine | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 4.060100000000004 | RDKit |
| 4.0601 | RDKit | |
| 3.87 | chempirical lib | |
| Molar Refractivity | 103.96680000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 343.22597716800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 343.47 g/mol. Edit any field — others recompute live.
