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4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Benzenamine
CAS: 74852-62-3 | C17H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74852-62-3
Molecular Formula:
C17H21N3O
Molecular Mass:
283.37 g/mol
Names and Synonyms:
4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Benzenamine
Benzenamine, 4-[4-(4-methoxyphenyl)-1-piperazinyl]-
4-[4-(4-Methoxyphenyl)-1-piperazinyl]benzenamine
1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine
Identifiers:
SMILES:
COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
InChI:
InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3
Key Properties
Melting Point
175-180 °C (decomp)
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 | 283.37 g/mol | CAS Common Chemistry |
| 283.375 g/mol | RDKit | |
| 283.168462292 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)N2CCN(C3=CC=C(N)C=C3)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXEGSRKPIUDPQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-180 °C (decomp) | CAS Common Chemistry |
| Name | 4-[4-(4-Methoxyphenyl)-1-piperazinyl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.730000000000004 Ų | RDKit |
| LogP | 2.604000000000001 | RDKit |
| Molar Refractivity | 88.27440000000004 | RDKit |
