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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 Weight:
100.16499999999999 g/mol
Names and Synonyms:
Methylpiperazine
Piperazine, 1-methyl-
1-Methylpiperazine
N-Methylpiperazine
NSC 30195
NSC 30675
1-Methyl-1,4-piperazine
N-Methylpiperazine
1-Methyltetrahydro-1,4-diazine
Identifiers:
SMILES:
CN1CCNCC1
InChI:
InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
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 | 100.17 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylpiperazine None | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | N1CCN(C)CC1 None | Legacy Database |
| cas-density | 0.89928 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PVOAHINGSUIXLS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | 1-Methylpiperazine None | Legacy Database |
| wikipedia-name | Methylpiperazine None | Legacy Database |
| LogP | -0.4785999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.16499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 30.366699999999987 | RDKit |
