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1,3-Benzodioxole-5-Ethanamine
CAS: 1484-85-1 | C9H11NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1484-85-1
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Ethanamine
1,3-Benzodioxole-5-ethanamine
Phenethylamine, 3,4-(methylenedioxy)-
Homopiperonylamine
3,4-(Methylenedioxy)phenethylamine
3,4-(Methylenedioxy)-β-phenethylamine
2-(3,4-Methylenedioxyphenyl)ethylamine
3,4-(Methylenedioxy)phenylethylamine
[2-(Benzodioxol-5-yl)ethyl]amine
2-Benzo[1,3]dioxol-5-yl-ethylamine
2-Benzo[1,3]dioxol-5-ylethanamine
5-(2-Aminoethyl)benzodioxole
2-(Benzo[d][1,3]dioxol-5-yl)ethanamine
5-(2-Aminoethyl)-1,3-benzodioxole
2-(2H-1,3-Benzodioxol-5-yl)ethan-1-amine
2-(1,3-Dioxaindan-5-yl)ethan-1-amine
Identifiers:
SMILES:
NCCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2
Key Properties
Boiling Point
166 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
114 °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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 166 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2OC1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRIRDPSOCUCGBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-ethanamine | 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 | 44.480000000000004 Ų | RDKit |
| LogP | 0.9164999999999999 | RDKit |
| Molar Refractivity | 45.32340000000002 | RDKit |
