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3-(Aminopropyl)Ethylenediamine
CAS: 13531-52-7 | C5H15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13531-52-7
Molecular Formula:
C5H15N3
Molecular Weight:
117.196 g/mol
Names and Synonyms:
3-(Aminopropyl)Ethylenediamine
1,3-Propanediamine, N1-(2-aminoethyl)-
1,3-Propanediamine, N-(2-aminoethyl)-
N1-(2-Aminoethyl)-1,3-propanediamine
1,4,8-Triazaoctane
N-(3-Aminopropyl)-1,2-diaminoethane
3-(Aminopropyl)ethylenediamine
3-[(2-Aminoethyl)amino]propylamine
N-(2-Aminoethyl)-1,3-diaminopropane
N-(3-Aminopropyl)ethylenediamine
3-Azahexane-1,6-diamine
N3 Amine
1,6-Diamino-3-azahexane
N-(3-Aminoethyl)-1,3-propanediamine
N-(2-Aminoethyl)-1,3-propanediamine
1,6-Diamino-4-azahexane
(2-Aminoethyl)(3-aminopropyl)amine
Identifiers:
SMILES:
NCCCNCCN
InChI:
InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2
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 | 117.196 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.12659747999999 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 | 64.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1164999999999985 | RDKit |
| molecular_mass | 117.20 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 72 °C @ Press: 1.0 Torr None | Legacy Database |
| cas-canonical-smile | NCCNCCCN None | Legacy Database |
| cas-density | 0.9401 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DTSDBGVDESRKKD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Aminopropyl)ethylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.595499999999994 | RDKit |
