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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 Mass:
117.20 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
Key Properties
Boiling Point
72 °C @ Press: 1.0 Torr
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.20 g/mol | CAS Common Chemistry |
| 117.196 g/mol | RDKit | |
| 117.12659747999999 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9401 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 72 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCNCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H15N3/c6-2-1-4-8-5-3-7/h8H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DTSDBGVDESRKKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Aminopropyl)ethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | -1.1164999999999985 | RDKit |
| Molar Refractivity | 35.595499999999994 | RDKit |
