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N-Ethyl-1,3-Propanediamine
CAS: 10563-23-2 | C5H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10563-23-2
Molecular Formula:
C5H14N2
Molecular Weight:
102.18100000000001 g/mol
Names and Synonyms:
N-Ethyl-1,3-Propanediamine
N-Ethyl-1,3-diaminopropane
3-Amino-1-ethylaminopropane
N-Ethylpropylenediamine
N-(3-Aminopropyl)ethylamine
NSC 166312
N-Ethyltrimethylenediamine
3-(Ethylamino)propylamine
1-Amino-3-(ethylamino)propane
N-Ethyl-1,3-propanediamine
N1-Ethyl-1,3-propanediamine
1,3-Propanediamine, N-ethyl-
1,3-Propanediamine, N1-ethyl-
Identifiers:
SMILES:
CCNCCCN
InChI:
InChI=1S/C5H14N2/c1-2-7-5-3-4-6/h7H,2-6H2,1H3
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 | 102.18100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.055300000000000016 | RDKit |
| molecular_mass | 102.18 g/mol | Legacy Database |
| cas-boiling-point | 156 °C @ Press: 735 Torr None | Legacy Database |
| cas-canonical-smile | NCCCNCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2/c1-2-7-5-3-4-6/h7H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ODGYWRBCQWKSSH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Ethyl-1,3-propanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.215099999999985 | RDKit |
