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Molecule
Aminoethylethanolamine
CAS: 111-41-1 · C4H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-41-1
- Molecular Formula
- C4H12N2O
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
111-41-1
SMILES
NCCNCCO
InChI Key
LHIJANUOQQMGNT-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2
Names and Synonyms
- Aminoethylethanolamine Common Name
- Ethanol, 2-[(2-aminoethyl)amino]- Synonym
- 2-[(2-Aminoethyl)amino]ethanol Synonym
- N-Hydroxyethyl-1,2-ethanediamine Synonym
- N-(β-Hydroxyethyl)ethylenediamine Synonym
- N-(Hydroxyethyl)ethylenediamine Synonym
- (β-Hydroxyethyl)ethylenediamine Synonym
- N-(2-Aminoethyl)ethanolamine Synonym
- N-(β-Aminoethyl)ethanolamine Synonym
- N-(2-Hydroxyethyl)ethylenediamine Synonym
- (2-Hydroxyethyl)ethylenediamine Synonym
- N-(2-Hydroxyethyl)-1,2-ethanediamine Synonym
- 1-(2-Hydroxyethylamino)-2-aminoethane Synonym
- 2-(2-Hydroxyethylamino)ethylamine Synonym
- N-(2′-Hydroxyethyl)ethylenediamine Synonym
- 2-(2′-Aminoethylamino)ethanol Synonym
- N-(β-Hydroxyethyl)-1,2-ethanediamine Synonym
- N-(2-Hydroxyethyl)-1,2-ethylenediamine Synonym
- A-EA Synonym
- NSC 461 Synonym
- Amino Alcohol EA Synonym
- 1-Aminooxyethylamine Synonym
- Aminoethylethanolamine Synonym
- N-(2-Hydroxyethyl)-1,2-diaminoethane Synonym
- 2-[(Aminoethyl)amino]ethanol Synonym
- 2-(2-Aminoethylamino)-1-ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.15299999999999 g/mol | RDKit | |
| 104.153 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0254 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminoethylethanolamine | CAS Common Chemistry |
| Boiling Point | 40-238 °C | CAS Common Chemistry |
| Canonical SMILES | OCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LHIJANUOQQMGNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38 °C | CAS Common Chemistry |
| Name | (2-Hydroxyethyl)ethylenediamine | CAS Common Chemistry |
| Aminoethylethanolamine | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | -1.4729999999999996 | RDKit |
| -1.473 | RDKit | |
| Molar Refractivity | 29.009899999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
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MW = 104.15 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12N2O.
