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Isopropylpiperazine
CAS: 4318-42-7 | C7H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4318-42-7
Molecular Formula:
C7H16N2
Molecular Weight:
128.219 g/mol
Names and Synonyms:
Isopropylpiperazine
Piperazine, 1-(1-methylethyl)-
Piperazine, 1-isopropyl-
1-(1-Methylethyl)piperazine
Isopropylpiperazine
1-Isopropylpiperazine
N-Isopropylpiperazine
4-Isopropylpiperazine
1-(Propan-2-yl)piperazine
4-(Propan-2-yl)piperazine
1-(2-Propyl)-piperazine
Identifiers:
SMILES:
CC(C)N1CCNCC1
InChI:
InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.22 g/mol | Legacy Database |
| cas-boiling-point | 156-163 °C None | Legacy Database |
| cas-canonical-smile | N1CCN(CC1)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WHKWMTXTYKVFLK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isopropylpiperazine None | Legacy Database |
| LogP | 0.3000000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.131348512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.27 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.578700000000005 | RDKit |
