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Molecule
1-(2-Aminoethyl)-2-Imidazolidinone
CAS: 6281-42-1 · C5H11N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6281-42-1
- Molecular Formula
- C5H11N3O
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
6281-42-1
SMILES
NCCN1CCN=C1O
InChI Key
PODSUMUEKRUDEI-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)
Names and Synonyms
- 1-(2-Aminoethyl)-2-Imidazolidinone Synonym
- 2-Imidazolidinone, 1-(2-aminoethyl)- Synonym
- 1-(2-Aminoethyl)-2-imidazolidinone Synonym
- 1-(β-Aminoethyl)-2-imidazolidone Synonym
- 1-(2-Aminoethyl)-2-imidazolidone Synonym
- 1-(2-Aminoethyl)imidazolidinone Synonym
- N-(2-Aminoethyl)ethyleneurea Synonym
- N-(β-Aminoethyl)-N,N′-ethyleneurea Synonym
- N-(2-Aminoethyl)imidazolidinone Synonym
- 2-(2-Oxoimidazolidin-1-yl)ethylamine Synonym
- 3-(2-Aminoethyl)-2-imidazolidinone Synonym
- [2-(2-Oxoimidazolidino)ethyl]amine Synonym
- NSC 5776 Synonym
- 3-(2-Aminoethyl)-2-imidazolidone Synonym
- N-(2-Aminoethyl)imidazolidin-2-one Synonym
- N-(2-Aminoethyl)imidazolidone Synonym
- Reverlink U Synonym
- 1-(2-Aminoethyl)imidazolidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.163 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCN1CCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PODSUMUEKRUDEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Aminoethyl)-2-imidazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.849999999999994 Ų | RDKit |
| 61.85 Ų | RDKit | |
| 61.62 Ų | chempirical lib | |
| LogP | -0.8252999999999999 | RDKit |
| -0.8253 | RDKit | |
| Molar Refractivity | 35.5582 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 129.090211972 g/mol | RDKit |
| Boiling Point | 155-163 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
