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N-(2-Hydroxypropyl)Ethylenediamine
CAS: 123-84-2 | C5H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-84-2
Molecular Formula:
C5H14N2O
Molecular Weight:
118.18 g/mol
Names and Synonyms:
N-(2-Hydroxypropyl)Ethylenediamine
Amino Alcohol PA
N-(β-Aminoethyl)isopropanolamine
(2-Hydroxypropylamino)ethylamine
N-(β-Hydroxypropyl)-1,2-diaminoethane
Monolene
β-Hydroxypropylethylenediamine
N-(2-Hydroxypropyl)ethylenediamine
N-(β-Hydroxypropyl)ethylenediamine
1-[(2-Aminoethyl)amino]-2-propanol
2-Propanol, 1-[(2-aminoethyl)amino]-
Identifiers:
SMILES:
CC(O)CNCCN
InChI:
InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.18 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 | 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.0844999999999994 | RDKit |
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 155 °C None | Legacy Database |
| cas-canonical-smile | OC(C)CNCCN None | Legacy Database |
| cas-density | 0.9810 g/cm3 @ Temp: 28.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CWKVFRNCODQPDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -50 °C None | Legacy Database |
| cas-name | N-(2-Hydroxypropyl)ethylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.60489999999999 | RDKit |
