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1,4-Piperazinediethanamine
CAS: 6531-38-0 | C8H20N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6531-38-0
Molecular Formula:
C8H20N4
Molecular Mass:
172.28 g/mol
Names and Synonyms:
1,4-Piperazinediethanamine
1,4-Piperazinediethanamine
Piperazine, 1,4-bis(2-aminoethyl)-
N,N′-Bis(2-aminoethyl)piperazine
1,4-Bis(2-aminoethyl)piperazine
1,4-Piperazinediethylamine
1,4-Bis(2-aminoethyl)-1,4-diazacyclohexane
[2-[4-(2-Aminoethyl)piperazin-1-yl]ethyl]amine
2,2′-(Piperazine-1,4-diyl)diethanamine
2,2′-(1,4-Piperazinediyl)diethanamine
2-[4-(2-Aminoethyl)piperazin-1-yl]ethanamine
2-[4-(2-Aminoethyl)piperazin-1-yl]ethan-1-amine
Identifiers:
SMILES:
NCCN1CCN(CCN)CC1
InChI:
InChI=1S/C8H20N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2
Key Properties
Boiling Point
130 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
40 °C
CAS Common Chemistry
Density
0.97 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 | 172.28 g/mol | CAS Common Chemistry |
| 172.27599999999995 g/mol | RDKit | |
| 172.16879663999998 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9675 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCN1CCN(CCN)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PAOXFRSJRCGJLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | 1,4-Piperazinediethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.519999999999996 Ų | RDKit |
| LogP | -1.4785999999999975 | RDKit |
| Molar Refractivity | 50.98880000000003 | RDKit |
