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N1,N3-Diethyl-1,3-Propanediamine
CAS: 10061-68-4 | C7H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10061-68-4
Molecular Formula:
C7H18N2
Molecular Weight:
130.23499999999999 g/mol
Names and Synonyms:
N1,N3-Diethyl-1,3-Propanediamine
1,3-Propanediamine, N1,N3-diethyl-
1,3-Propanediamine, N,N′-diethyl-
N1,N3-Diethyl-1,3-propanediamine
N,N′-Diethyl-1,3-propanediamine
N,N′-Diethyl-1,3-diaminopropane
N,N′-Diethyl-1,3-propylenediamine
NSC 137826
N1,N3-Diethylpropane-1,3-diamine
Identifiers:
SMILES:
CCNCCCNCC
InChI:
InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3
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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5954999999999999 | RDKit |
| molecular_mass | 130.24 g/mol | Legacy Database |
| cas-canonical-smile | N(CC)CCCNCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BEPGHZIEOVULBU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N1,N3-Diethyl-1,3-propanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.70440000000001 | RDKit |
