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Molecule
1,3-Dioxolane-2-Ethanamine
CAS: 5754-35-8 · C5H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5754-35-8
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
5754-35-8
SMILES
NCCC1OCCO1
InChI Key
JNAQYWWCTUEVKR-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c6-2-1-5-7-3-4-8-5/h5H,1-4,6H2
Names and Synonyms
- 1,3-Dioxolane-2-Ethanamine Systematic Name
- 1,3-Dioxolane-2-ethanamine Synonym
- 1,3-Dioxolane-2-ethylamine Synonym
- 2-(2-Aminoethyl)-1,3-dioxolane Synonym
- 3-Aminopropionaldehyde cyclic ethylene acetal Synonym
- 2-(1,3-Dioxolan-2-yl)ethylamine Synonym
- [2-(Dioxolan-2-yl)ethyl]amine Synonym
- 2-(1,3-Dioxolan-2-yl)ethanamine Synonym
- Dioxolane-2-ethanamine Synonym
- 2-(1,3-Dioxolan-2-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O1CCOC1CCN | CAS Common Chemistry |
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.148 g/mol | RDKit | |
| InChI | InChI=1S/C5H11NO2/c6-2-1-5-7-3-4-8-5/h5H,1-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JNAQYWWCTUEVKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dioxolane-2-ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | -0.29190000000000005 | RDKit |
| -0.2919 | RDKit | |
| Molar Refractivity | 29.36339999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
| Boiling Point | 70-75 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
