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Molecule
Eutylone
CAS: 802855-66-9 · C13H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 802855-66-9
- Molecular Formula
- C13H17NO3
- Molecular Mass
- 235.28 g/mol
Identifiers
CAS Registry Number
802855-66-9
SMILES
CCNC(CC)C(=O)c1ccc2c(c1)OCO2
InChI Key
YERSNXHEOIYEGX-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
Names and Synonyms
- Eutylone Synonym
- 1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)- Synonym
- Butyrophenone, 2-(ethylamino)-3′,4′-(methylenedioxy)- Synonym
- 1-(1,3-Benzodioxol-5-yl)-2-(ethylamino)-1-butanone Synonym
- Eutylone Synonym
- bk-EBDB Synonym
- β-keto-1,3-benzodioxolyl-N-ethylbutanamine Synonym
- 1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)butan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.28 g/mol | CAS Common Chemistry |
| 235.283 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2OCOC2=C1)C(NCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YERSNXHEOIYEGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Eutylone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.56 Ų | RDKit |
| LogP | 1.9861 | RDKit |
| Molar Refractivity | 64.65120000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 235.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 235.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO3.
