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Molecule
4-[4-(1-Methylethyl)-1-Piperazinyl]Phenol
CAS: 67914-97-0 · C13H20N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67914-97-0
- Molecular Formula
- C13H20N2O
- Molecular Mass
- 220.32 g/mol
Identifiers
CAS Registry Number
67914-97-0
SMILES
CC(C)N1CCN(c2ccc(O)cc2)CC1
InChI Key
BMBPGRMBBHKAEP-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3
Names and Synonyms
- 4-[4-(1-Methylethyl)-1-Piperazinyl]Phenol Synonym
- Phenol, 4-[4-(1-methylethyl)-1-piperazinyl]- Synonym
- 4-[4-(1-Methylethyl)-1-piperazinyl]phenol Synonym
- 4-(4-Isopropylpiperazin-1-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.32 g/mol | CAS Common Chemistry |
| 220.316 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)N2CCN(CC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMBPGRMBBHKAEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274.4 °C @ Solvent: 1-Butanol | CAS Common Chemistry |
| Name | 4-[4-(1-Methylethyl)-1-piperazinyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | 1.9225999999999999 | RDKit |
| 1.9226 | RDKit | |
| Molar Refractivity | 67.02880000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 220.15756326 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 |
|---|
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.
External Resources
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MW = 220.32 g/mol. Edit any field — others recompute live.
