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Molecule
4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Benzenamine
CAS: 74852-62-3 · C17H21N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74852-62-3
- Molecular Formula
- C17H21N3O
- Molecular Mass
- 283.37 g/mol
Identifiers
CAS Registry Number
74852-62-3
SMILES
COc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
InChI Key
VXEGSRKPIUDPQT-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[4-(4-Methoxyphenyl)-1-Piperazinyl]Benzenamine Systematic Name
- Benzenamine, 4-[4-(4-methoxyphenyl)-1-piperazinyl]- Synonym
- 4-[4-(4-Methoxyphenyl)-1-piperazinyl]benzenamine Synonym
- 1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.37 g/mol | CAS Common Chemistry |
| 283.375 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 |
| 41.73 Ų | RDKit | |
| 41.27 Ų | chempirical lib | |
| LogP | 2.604000000000001 | RDKit |
| 2.604 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 88.27440000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 283.168462292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 283.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21N3O.
