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1,3-Benzodioxole-5-Ethanamine, Hydrochloride (1:1)
CAS: 1653-64-1 | C9H12ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1653-64-1
Molecular Formula:
C9H12ClNO2
Molecular Mass:
201.65 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Ethanamine, Hydrochloride (1:1)
1,3-Benzodioxole-5-ethanamine, hydrochloride (1:1)
Phenethylamine, 3,4-(methylenedioxy)-, hydrochloride
1,3-Benzodioxole-5-ethanamine, hydrochloride
3,4-Methylenedioxy-β-phenylethylamine hydrochloride
2-(3,4-Methylenedioxyphenyl)ethylamine hydrochloride
3,4-Methylenedioxyphenethylamine hydrochloride
3,4-(Methylenedioxy)phenylethylamine hydrochloride
2-(3,4-Methylenedioxyphenyl)ethylamine chlorohydrate
[2-(Benzodioxol-5-yl)ethyl]amine hydrochloride
Identifiers:
SMILES:
Cl.NCCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H11NO2.ClH/c10-4-3-7-1-2-8-9(5-7)12-6-11-8;/h1-2,5H,3-4,6,10H2;1H
Key Properties
Melting Point
208-209 °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 | 201.65 g/mol | CAS Common Chemistry |
| 201.65299999999996 g/mol | RDKit | |
| 201.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O1C2=CC=C(C=C2OC1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2.ClH/c10-4-3-7-1-2-8-9(5-7)12-6-11-8;/h1-2,5H,3-4,6,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NDYXFQODWGEGNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-ethanamine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.3383 | RDKit |
| Molar Refractivity | 52.571400000000025 | RDKit |
