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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
Names and Synonyms:
Dibucaine
4-Quinolinecarboxamide, 2-butoxy-N-[2-(diethylamino)ethyl]-
Cinchoninamide, 2-butoxy-N-[2-(diethylamino)ethyl]-
2-Butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide
2-Butoxy-N-[2-(diethylamino)ethyl]cinchoninamide
Dibucaine
Dibucaine base
Nupercainal
Nupercaine
N-[2-(Diethylamino)ethyl]-2-butoxycinchoninamide
Cinchocaine
Dermacaine
Percamine
NSC 159055
2-Butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
Identifiers:
SMILES:
CCCCOc1cc(C(O)=NCCN(CC)CC)c2ccccc2n1
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)
Key Properties
Melting Point
64 °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 | 343.47 g/mol | CAS Common Chemistry |
| 343.471 g/mol | RDKit | |
| 343.22597716800004 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 |
| LogP | 4.060100000000004 | RDKit |
| Molar Refractivity | 103.96680000000008 | RDKit |
