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Molecule
1-(1-Methylpropyl)Piperazine
CAS: 34581-21-0 · C8H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34581-21-0
- Molecular Formula
- C8H18N2
- Molecular Mass
- 142.25 g/mol
Identifiers
CAS Registry Number
34581-21-0
SMILES
CCC(C)N1CCNCC1
InChI Key
ZHHCLIRTNOSAPB-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2/c1-3-8(2)10-6-4-9-5-7-10/h8-9H,3-7H2,1-2H3
Names and Synonyms
- 1-(1-Methylpropyl)Piperazine Synonym
- Piperazine, 1-(1-methylpropyl)- Synonym
- 1-(1-Methylpropyl)piperazine Synonym
- 1-sec-Butylpiperazine Synonym
- 1-Butan-2-ylpiperazine Synonym
- 1-(2-Butyl)-piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.25 g/mol | CAS Common Chemistry |
| 142.24599999999998 g/mol | RDKit | |
| 142.246 g/mol | RDKit | |
| Canonical SMILES | N1CCN(CC1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2/c1-3-8(2)10-6-4-9-5-7-10/h8-9H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHHCLIRTNOSAPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Methylpropyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 0.6900999999999999 | RDKit |
| 0.6901 | RDKit | |
| Molar Refractivity | 44.195700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 142.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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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.
External Resources
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MW = 142.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2.
