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Molecule
4-[4-(4-Aminophenyl)-1-Piperazinyl]Phenol
CAS: 74853-08-0 · C16H19N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74853-08-0
- Molecular Formula
- C16H19N3O
- Molecular Mass
- 269.35 g/mol
Identifiers
CAS Registry Number
74853-08-0
SMILES
Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1
InChI Key
WZIJMPVPOMTRNM-UHFFFAOYSA-N
InChI
InChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2
Names and Synonyms
- 4-[4-(4-Aminophenyl)-1-Piperazinyl]Phenol Systematic Name
- Phenol, 4-[4-(4-aminophenyl)-1-piperazinyl]- Synonym
- 4-[4-(4-Aminophenyl)-1-piperazinyl]phenol Synonym
- 1-(4-Aminophenyl)-4-(4-hydroxyphenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.35 g/mol | CAS Common Chemistry |
| 269.348 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)N2CCN(C3=CC=C(N)C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZIJMPVPOMTRNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[4-(4-Aminophenyl)-1-piperazinyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.730000000000004 Ų | RDKit |
| 52.73 Ų | RDKit | |
| 52.27 Ų | chempirical lib | |
| LogP | 2.301 | RDKit |
| 2.25 | chempirical lib | |
| Molar Refractivity | 83.38720000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 269.152812228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 269.35 g/mol. Edit any field — others recompute live.
