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Aminoethylethanolamine
CAS: 111-41-1 | C4H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-41-1
Molecular Formula:
C4H12N2O
Molecular Weight:
104.15299999999999 g/mol
Names and Synonyms:
Aminoethylethanolamine
2-(2-Aminoethylamino)-1-ethanol
2-[(Aminoethyl)amino]ethanol
N-(2-Hydroxyethyl)-1,2-diaminoethane
Aminoethylethanolamine
1-Aminooxyethylamine
Amino Alcohol EA
NSC 461
A-EA
N-(2-Hydroxyethyl)-1,2-ethylenediamine
N-(β-Hydroxyethyl)-1,2-ethanediamine
2-(2′-Aminoethylamino)ethanol
N-(2′-Hydroxyethyl)ethylenediamine
2-(2-Hydroxyethylamino)ethylamine
1-(2-Hydroxyethylamino)-2-aminoethane
N-(2-Hydroxyethyl)-1,2-ethanediamine
(2-Hydroxyethyl)ethylenediamine
N-(2-Hydroxyethyl)ethylenediamine
N-(β-Aminoethyl)ethanolamine
N-(2-Aminoethyl)ethanolamine
(β-Hydroxyethyl)ethylenediamine
N-(Hydroxyethyl)ethylenediamine
N-(β-Hydroxyethyl)ethylenediamine
N-Hydroxyethyl-1,2-ethanediamine
2-[(2-Aminoethyl)amino]ethanol
Ethanol, 2-[(2-aminoethyl)amino]-
Identifiers:
SMILES:
NCCNCCO
InChI:
InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Aminoethylethanolamine None | Legacy Database |
| cas-boiling-point | 40-238 °C None | Legacy Database |
| cas-canonical-smile | OCCNCCN None | Legacy Database |
| cas-density | 1.0254 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LHIJANUOQQMGNT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -38 °C None | Legacy Database |
| cas-name | (2-Hydroxyethyl)ethylenediamine None | Legacy Database |
| wikipedia-name | Aminoethylethanolamine None | Legacy Database |
| LogP | -1.4729999999999996 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.009899999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.15299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.28 Ų | RDKit |
