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Molecule
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
Identifiers
CAS Registry Number
6531-38-0
SMILES
NCCN1CCN(CCN)CC1
InChI Key
PAOXFRSJRCGJLV-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h1-10H2
Names and Synonyms
- 1,4-Piperazinediethanamine Synonym
- 1,4-Piperazinediethanamine Synonym
- Piperazine, 1,4-bis(2-aminoethyl)- Synonym
- N,N′-Bis(2-aminoethyl)piperazine Synonym
- 1,4-Bis(2-aminoethyl)piperazine Synonym
- 1,4-Piperazinediethylamine Synonym
- 1,4-Bis(2-aminoethyl)-1,4-diazacyclohexane Synonym
- [2-[4-(2-Aminoethyl)piperazin-1-yl]ethyl]amine Synonym
- 2,2′-(Piperazine-1,4-diyl)diethanamine Synonym
- 2,2′-(1,4-Piperazinediyl)diethanamine Synonym
- 2-[4-(2-Aminoethyl)piperazin-1-yl]ethanamine Synonym
- 2-[4-(2-Aminoethyl)piperazin-1-yl]ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.28 g/mol | CAS Common Chemistry |
| 172.27599999999995 g/mol | RDKit | |
| 172.276 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9675 g/cm3 @ 25 °C | 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 |
| 58.52 Ų | RDKit | |
| 58.06 Ų | chempirical lib | |
| LogP | -1.4785999999999975 | RDKit |
| -1.4786 | RDKit | |
| Molar Refractivity | 50.98880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.16879663999998 g/mol | RDKit |
| Boiling Point | 130 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 172.28 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
