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Molecule
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
Identifiers
CAS Registry Number
586-60-7
SMILES
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
InChI Key
BZEWSEKUUPWQDQ-UHFFFAOYSA-N
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
Names and Synonyms
- Dyclonine Common Name
- 1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)- Synonym
- Propiophenone, 4′-butoxy-3-piperidino- Synonym
- 1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone Synonym
- Dyclonin Synonym
- Dyclonine Synonym
- 3-Piperidino-4′-butoxypropiophenone Synonym
- Dyclocaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.42 g/mol | CAS Common Chemistry |
| 289.4189999999999 g/mol | RDKit | |
| 289.419 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 3.9242000000000035 | RDKit |
| 3.9242 | RDKit | |
| Molar Refractivity | 86.08350000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 289.20417910400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 289.42 g/mol. Edit any field — others recompute live.
