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Molecule
N-Ethyl-1,3-Benzodioxol-5-Amine
CAS: 32953-14-3 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32953-14-3
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
32953-14-3
SMILES
CCNc1ccc2c(c1)OCO2
InChI Key
FPKGTVXPIULTIP-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3
Names and Synonyms
- N-Ethyl-1,3-Benzodioxol-5-Amine Systematic Name
- 1,3-Benzodioxol-5-amine, N-ethyl- Synonym
- Aniline, N-ethyl-3,4-(methylenedioxy)- Synonym
- N-Ethyl-1,3-benzodioxol-5-amine Synonym
- 3,4-Methylenedioxy-N-ethylaniline Synonym
- N-Ethyl-3,4-(methylenedioxy)aniline Synonym
- N-(1,3-Benzodioxol-5-yl)ethylamine 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)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 |
| 1.8471 | RDKit | |
| Molar Refractivity | 46.728700000000025 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 | 104 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
