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N-(2-Hydroxyethyl)-1,3-Propanediamine
CAS: 4461-39-6 | C5H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4461-39-6
Molecular Formula:
C5H14N2O
Molecular Weight:
118.17999999999998 g/mol
Names and Synonyms:
N-(2-Hydroxyethyl)-1,3-Propanediamine
2-[(3-Aminopropyl)amino]ethan-1-ol
N-(3-Aminopropyl)-2-aminoethanol
3-(2-Hydroxyethylamino)propylamine
Koei 3311
3-(Hydroxyethylamino)propanamine
N-(Aminopropyl)ethanolamine
N-(β-Hydroxyethyl)-1,3-diaminopropane
N-(2-Hydroxyethyl)-1,3-diaminopropane
1,3-Diamino-N-(hydroxyethyl)propane
1,3-Diamino-N-(2-hydroxyethyl)propane
N-(2-Hydroxyethyl)-1,3-propanediamine
N-(Hydroxyethyl)propane-1,3-diamine
N-(2-Hydroxyethyl)trimethylenediamine
2-[(3-Aminopropyl)amino]ethanol
Ethanol, 2-[(3-aminopropyl)amino]-
Identifiers:
SMILES:
NCCCNCCO
InChI:
InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
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 |
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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 | 118.18 g/mol | Legacy Database |
| cas-boiling-point | 92-94 °C @ Press: 0.3 Torr None | Legacy Database |
| cas-canonical-smile | OCCNCCCN None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GHKSKVKCKMGRDU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 5.532 °C None | Legacy Database |
| cas-name | N-(2-Hydroxyethyl)-1,3-propanediamine None | Legacy Database |
| LogP | -1.0829 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.17999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.11061306799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.28 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.6269 | RDKit |
