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Molecule
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
Identifiers
CAS Registry Number
1484-85-1
SMILES
NCCc1ccc2c(c1)OCO2
InChI Key
RRIRDPSOCUCGBV-UHFFFAOYSA-N
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
Names and Synonyms
- 1,3-Benzodioxole-5-Ethanamine Systematic Name
- 1,3-Benzodioxole-5-ethanamine Synonym
- Phenethylamine, 3,4-(methylenedioxy)- Synonym
- Homopiperonylamine Synonym
- 3,4-(Methylenedioxy)phenethylamine Synonym
- 3,4-(Methylenedioxy)-β-phenethylamine Synonym
- 2-(3,4-Methylenedioxyphenyl)ethylamine Synonym
- 3,4-(Methylenedioxy)phenylethylamine Synonym
- [2-(Benzodioxol-5-yl)ethyl]amine Synonym
- 2-Benzo[1,3]dioxol-5-yl-ethylamine Synonym
- 2-Benzo[1,3]dioxol-5-ylethanamine Synonym
- 5-(2-Aminoethyl)benzodioxole Synonym
- 2-(Benzo[d][1,3]dioxol-5-yl)ethanamine Synonym
- 5-(2-Aminoethyl)-1,3-benzodioxole Synonym
- 2-(2H-1,3-Benzodioxol-5-yl)ethan-1-amine Synonym
- 2-(1,3-Dioxaindan-5-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| 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 |
| 44.48 Ų | RDKit | |
| LogP | 0.9164999999999999 | RDKit |
| 0.9165 | RDKit | |
| Molar Refractivity | 45.32340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
| Boiling Point | 166 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
