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Molecule
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
Identifiers
CAS Registry Number
1653-64-1
SMILES
Cl.NCCc1ccc2c(c1)OCO2
InChI Key
NDYXFQODWGEGNU-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Benzodioxole-5-Ethanamine, Hydrochloride (1:1) Systematic Name
- 1,3-Benzodioxole-5-ethanamine, hydrochloride (1:1) Synonym
- Phenethylamine, 3,4-(methylenedioxy)-, hydrochloride Synonym
- 1,3-Benzodioxole-5-ethanamine, hydrochloride Synonym
- 3,4-Methylenedioxy-β-phenylethylamine hydrochloride Synonym
- 2-(3,4-Methylenedioxyphenyl)ethylamine hydrochloride Synonym
- 3,4-Methylenedioxyphenethylamine hydrochloride Synonym
- 3,4-(Methylenedioxy)phenylethylamine hydrochloride Synonym
- 2-(3,4-Methylenedioxyphenyl)ethylamine chlorohydrate Synonym
- [2-(Benzodioxol-5-yl)ethyl]amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.65 g/mol | CAS Common Chemistry |
| 201.65299999999996 g/mol | RDKit | |
| 201.653 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 |
| 44.48 Ų | RDKit | |
| LogP | 1.3383 | RDKit |
| Molar Refractivity | 52.571400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 201.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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 = 201.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO2.
