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Dyclonine
CAS: 586-60-7 | C18H27NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-60-7
Molecular Formula:
C18H27NO2
Molecular Mass:
289.42 g/mol
Names and Synonyms:
Dyclonine
1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-
Propiophenone, 4′-butoxy-3-piperidino-
1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone
Dyclonin
Dyclonine
3-Piperidino-4′-butoxypropiophenone
Dyclocaine
Identifiers:
SMILES:
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChI:
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
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 | 289.42 g/mol | CAS Common Chemistry |
| 289.4189999999999 g/mol | RDKit | |
| 289.20417910400005 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCCCC)C=C1)CCN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dyclonine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 3.9242000000000035 | RDKit |
| Molar Refractivity | 86.08350000000006 | RDKit |
