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Molecule
2-Methylpiperazine
CAS: 109-07-9 · C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-07-9
- Molecular Formula
- C5H12N2
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
109-07-9
SMILES
CC1CNCCN1
InChI Key
JOMNTHCQHJPVAZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3
Names and Synonyms
- 2-Methylpiperazine Synonym
- Piperazine, 2-methyl- Synonym
- Piperazine, 2-methyl-, (±)- Synonym
- 2-Methylpiperazine Synonym
- (±)-2-Methylpiperazine Synonym
- NSC 5277 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.165 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCNC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOMNTHCQHJPVAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 2-Methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.4323000000000001 | RDKit |
| -0.4323 | RDKit | |
| Molar Refractivity | 30.334399999999988 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
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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 = 100.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12N2.
