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N,N′-Bis(2-Aminoethyl)-1,3-Propanediamine
CAS: 4741-99-5 | C7H20N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4741-99-5
Molecular Formula:
C7H20N4
Molecular Mass:
160.27 g/mol
Names and Synonyms:
N,N′-Bis(2-Aminoethyl)-1,3-Propanediamine
N1,N3-Bis(2-aminoethyl)-1,3-propanediamine
3,7-Diazanonane-1,9-diamine
Ethylene(trimethylene)ethylenetetramine
N,N′-Bis(2-aminoethyl)propane-1,3-diamine
1,9-Diamino-3,7-diazanonane
1,4,8,11-Tetraazaundecane
3,7-Diaza-1,9-diaminononane
1,3-Bis[(2′-aminoethyl)amino]propane
2,3,2-Tet
NSC 19173
N,N′-Bis(2-aminoethyl)-1,3-propanediamine
1,3-Bis(2-aminoethylamino)propane
Triethylene 2,3,2 tetramine
2,3,2-Tetramine
1,3-Propanediamine, N1,N3-bis(2-aminoethyl)-
1,3-Propanediamine, N,N′-bis(2-aminoethyl)-
Identifiers:
SMILES:
NCCNCCCNCCN
InChI:
InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
Key Properties
Boiling Point
185-186 °C @ Press: 35 Torr
CAS Common Chemistry
Density
0.95 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 | 160.27 g/mol | CAS Common Chemistry |
| 160.265 g/mol | RDKit | |
| 160.16879663999998 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9501 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 185-186 °C @ Press: 35 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCNCCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UWMHHZFHBCYGCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N′-Bis(2-aminoethyl)-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.1 Ų | RDKit |
| LogP | -1.526899999999998 | RDKit |
| Molar Refractivity | 48.465200000000024 | RDKit |
