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N,N-Diethyl-1,3-Propanediamine
CAS: 104-78-9 | C7H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-78-9
Molecular Formula:
C7H18N2
Molecular Weight:
130.23499999999999 g/mol
Names and Synonyms:
N,N-Diethyl-1,3-Propanediamine
3-Diethylamino-1-propaneamine
N1,N1-Diethylpropane-1,3-diamine
N-Aminopropyl-N,N-diethylamine
N,N-Ethylpropane-1,3-diamine
(3-Diethylaminopropan-1-yl)amine
N-(3-Aminopropyl)diethylamine
N1,N1-Diethylpropane-1,3-diamine
N-(3-Aminopropyl)-N,N-diethylamine
NSC 7776
3-(N,N-Diethylamino)propylamine
3-(Diethylamino)propanamine
N-(Diethylaminopropyl)amine
3-(Diethylamino)-n-propylamine
N,N-Diethyl-1,3-propylenediamine
N,N-Diethyltrimethylenediamine
γ-(Diethylamino)propylamine
3-(N,N-Diethylamino)-1-propylamine
3-Diethylamino-1-propylamine
N,N-Diethyl-1,3-propanediamine
N,N-Diethyl-1,3-diaminopropane
Diethylaminotrimethylenamine
3-(Diethylamino)propylamine
N-(3-Diethylaminopropyl)amine
1-Amino-3-(diethylamino)propane
N1,N1-Diethyl-1,3-propanediamine
1,3-Propanediamine, N,N-diethyl-
1,3-Propanediamine, N1,N1-diethyl-
Identifiers:
SMILES:
CCN(CC)CCCN
InChI:
InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3
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 | 130.23499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.146998576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 29.259999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6770000000000002 | RDKit |
| molecular_mass | 130.24 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 168.5 °C None | Legacy Database |
| cas-canonical-smile | NCCCN(CC)CC None | Legacy Database |
| cas-density | 0.8283 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QOHMWDJIBGVPIF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N,N-Diethyl-1,3-propanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.4594 | RDKit |
