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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
Names and Synonyms:
Eutylone
1-Butanone, 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-
Butyrophenone, 2-(ethylamino)-3′,4′-(methylenedioxy)-
1-(1,3-Benzodioxol-5-yl)-2-(ethylamino)-1-butanone
Eutylone
bk-EBDB
β-keto-1,3-benzodioxolyl-N-ethylbutanamine
1-(2H-1,3-Benzodioxol-5-yl)-2-(ethylamino)butan-1-one
Identifiers:
SMILES:
CCNC(CC)C(=O)c1ccc2c(c1)OCO2
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
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 | 235.28 g/mol | CAS Common Chemistry |
| 235.283 g/mol | RDKit | |
| 235.120843404 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 | RDKit |
