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2-(4-Methylpiperazin-1-Yl)Ethylamine
CAS: 934-98-5 | C7H17N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-98-5
Molecular Formula:
C7H17N3
Molecular Weight:
143.23399999999998 g/mol
Names and Synonyms:
2-(4-Methylpiperazin-1-Yl)Ethylamine
1-Piperazineethanamine, 4-methyl-
Piperazine, 1-(2-aminoethyl)-4-methyl-
4-Methyl-1-piperazineethanamine
1-(2-Aminoethyl)-4-methylpiperazine
1-Methyl-4-(2-aminoethyl)piperazine
2-(4-Methylpiperazin-1-yl)ethylamine
2-(4-Methyl-1-piperazinyl)ethanamine
2-(4-Methylpiperazino)ethanamine
4-(2-Aminoethyl)-1-methylpiperazine
2-(4-Methylpiperazin-1-yl)ethan-1-amine
Identifiers:
SMILES:
CN1CCN(CCN)CC1
InChI:
InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3
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 | 143.23 g/mol | Legacy Database |
| cas-boiling-point | 81-83 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | NCCN1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GOWUDHPKGOIDIX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(4-Methylpiperazin-1-yl)ethylamine None | Legacy Database |
| LogP | -0.8074999999999981 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.23399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.14224754399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 42.991400000000006 | RDKit |
