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N-Ethyl-1,3-Benzodioxol-5-Amine
CAS: 32953-14-3 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32953-14-3
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
N-Ethyl-1,3-Benzodioxol-5-Amine
1,3-Benzodioxol-5-amine, N-ethyl-
Aniline, N-ethyl-3,4-(methylenedioxy)-
N-Ethyl-1,3-benzodioxol-5-amine
3,4-Methylenedioxy-N-ethylaniline
N-Ethyl-3,4-(methylenedioxy)aniline
N-(1,3-Benzodioxol-5-yl)ethylamine
Identifiers:
SMILES:
CCNc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3
Key Properties
Boiling Point
104 °C @ Press: 2 Torr
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 104 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPKGTVXPIULTIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-1,3-benzodioxol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.49 Ų | RDKit |
| LogP | 1.8470999999999995 | RDKit |
| Molar Refractivity | 46.728700000000025 | RDKit |
