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Dyclonine
CAS: 536-43-6 | C18H28ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-43-6
Molecular Formula:
C18H28ClNO2
Molecular Mass:
325.88 g/mol
Names and Synonyms:
Dyclonine
1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)
Propiophenone, 4′-butoxy-3-piperidino-, hydrochloride
1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-, hydrochloride
4′-Butoxy-3-piperidinopropiophenone hydrochloride
Dyclone
Dyclonine hydrochloride
Dyclonine
Diclonina
Dyclothane
Tanaclone
Dyclocaine hydrochloride
Diclonine
1-(4-Butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride
Identifiers:
SMILES:
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChI:
InChI=1S/C18H27NO2.ClH/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;1H
Key Properties
Melting Point
175-176 °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 | 325.88 g/mol | CAS Common Chemistry |
| 325.87999999999994 g/mol | RDKit | |
| 325.180856816 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(OCCCC)C=C1)CCN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H27NO2.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KNZADIMHVBBPOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | Dyclonine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.3460000000000045 | RDKit |
| Molar Refractivity | 93.33150000000006 | RDKit |
