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1-Amino-4-Methylpiperazine
CAS: 6928-85-4 | C5H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6928-85-4
Molecular Formula:
C5H13N3
Molecular Weight:
115.18 g/mol
Names and Synonyms:
1-Amino-4-Methylpiperazine
4-Amino-1-methylpiperazine
(4-Methylpiperazin-1-yl)amine
NSC 80649
N1-Methyl-N4-aminopiperazine
N-Amino-N′-methylpiperazine
4-Methyl-1-aminopiperazine
1-Methyl-4-aminopiperazine
1-Amino-4-methylpiperazine
4-Methyl-1-piperazinamine
Piperazine, 1-amino-4-methyl-
1-Piperazinamine, 4-methyl-
Identifiers:
SMILES:
CN1CCN(N)CC1
InChI:
InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3
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 | 115.18 g/mol | Legacy Database |
| cas-boiling-point | 172-175 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | NN1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RJWLLQWLBMJCFD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Amino-4-methylpiperazine None | Legacy Database |
| LogP | -0.8924999999999987 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.18 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.11094741599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 32.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.2574 | RDKit |
