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4-(4-Ethyl-1-Piperazinyl)Benzenamine
CAS: 115619-01-7 | C12H19N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115619-01-7
Molecular Formula:
C12H19N3
Molecular Mass:
205.30 g/mol
Names and Synonyms:
4-(4-Ethyl-1-Piperazinyl)Benzenamine
Benzenamine, 4-(4-ethyl-1-piperazinyl)-
4-(4-Ethyl-1-piperazinyl)benzenamine
4-(4-Ethylpiperazin-1-yl)phenylamine
4-(4-Ethylpiperazin-1-yl)aniline
4-(4-Ethylpiperazin-1-yl)benzenamine
4-(4-Ethylpiperazine-1-yl)aniline
Identifiers:
SMILES:
CCN1CCN(c2ccc(N)cc2)CC1
InChI:
InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
Key Properties
Melting Point
73-75 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.30 g/mol | CAS Common Chemistry |
| 205.30499999999998 g/mol | RDKit | |
| 205.15789760799998 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)N2CCN(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEPUOYACJXZYTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-75 °C | CAS Common Chemistry |
| Name | 4-(4-Ethyl-1-piperazinyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| LogP | 1.4107 | RDKit |
| Molar Refractivity | 65.18140000000004 | RDKit |
