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Molecule
Isopropylpiperazine
CAS: 4318-42-7 · C7H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4318-42-7
- Molecular Formula
- C7H16N2
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
4318-42-7
SMILES
CC(C)N1CCNCC1
InChI Key
WHKWMTXTYKVFLK-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3
Names and Synonyms
- Isopropylpiperazine Synonym
- Piperazine, 1-(1-methylethyl)- Synonym
- Piperazine, 1-isopropyl- Synonym
- 1-(1-Methylethyl)piperazine Synonym
- Isopropylpiperazine Synonym
- 1-Isopropylpiperazine Synonym
- N-Isopropylpiperazine Synonym
- 4-Isopropylpiperazine Synonym
- 1-(Propan-2-yl)piperazine Synonym
- 4-(Propan-2-yl)piperazine Synonym
- 1-(2-Propyl)-piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.219 g/mol | RDKit | |
| Boiling Point | 156-163 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCN(CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2/c1-7(2)9-5-3-8-4-6-9/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHKWMTXTYKVFLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 0.3000000000000001 | RDKit |
| 0.3 | RDKit | |
| Molar Refractivity | 39.578700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 128.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16N2.
