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Molecule
Methylpiperazine
CAS: 109-01-3 · C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-01-3
- Molecular Formula
- C5H12N2
- Molecular Mass
- 100.17 g/mol
Identifiers
CAS Registry Number
109-01-3
SMILES
CN1CCNCC1
InChI Key
PVOAHINGSUIXLS-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
Names and Synonyms
- Methylpiperazine Synonym
- Piperazine, 1-methyl- Synonym
- 1-Methylpiperazine Synonym
- N-Methylpiperazine Synonym
- NSC 30195 Synonym
- NSC 30675 Synonym
- 1-Methyl-1,4-piperazine Synonym
- N-Methylpiperazine Synonym
- 1-Methyltetrahydro-1,4-diazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.17 g/mol | CAS Common Chemistry |
| 100.16499999999999 g/mol | RDKit | |
| 100.165 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.89928 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylpiperazine | CAS Common Chemistry |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVOAHINGSUIXLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 1-Methylpiperazine | CAS Common Chemistry |
| Methylpiperazine | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | -0.4785999999999999 | RDKit |
| -0.4786 | RDKit | |
| Molar Refractivity | 30.366699999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.10004838399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 100.17 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2.
