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Molecule
1-(3-Hydroxymethyl-2-Pyridyl)-4-Methyl-2-Phenylpiperazine
CAS: 61337-89-1 · C17H21N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61337-89-1
- Molecular Formula
- C17H21N3O
- Molecular Mass
- 283.37 g/mol
Identifiers
CAS Registry Number
61337-89-1
SMILES
CN1CCN(c2ncccc2CO)C(c2ccccc2)C1
InChI Key
PYZPABZGIRHQTA-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N3O/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14/h2-9,16,21H,10-13H2,1H3
Names and Synonyms
- 1-(3-Hydroxymethyl-2-Pyridyl)-4-Methyl-2-Phenylpiperazine Systematic Name
- 3-Pyridinemethanol, 2-(4-methyl-2-phenyl-1-piperazinyl)- Synonym
- 2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinemethanol Synonym
- 1-(3-Hydroxymethyl-2-pyridyl)-4-methyl-2-phenylpiperazine Synonym
- 1-[3-(Hydroxymethyl)pyridin-2-yl)-4-methyl-2-phenylpiperazine Synonym
- 2-(4-Methyl-2-phenylpiperazin-1-yl)pyridine-3-methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.37 g/mol | CAS Common Chemistry |
| 283.37500000000006 g/mol | RDKit | |
| 283.375 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=CN=C1N2CCN(C)CC2C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21N3O/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14/h2-9,16,21H,10-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYZPABZGIRHQTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C | CAS Common Chemistry |
| Name | 1-(3-Hydroxymethyl-2-pyridyl)-4-methyl-2-phenylpiperazine | 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 | 39.6 Ų | RDKit |
| 38.61 Ų | chempirical lib | |
| LogP | 2.0669999999999997 | RDKit |
| 2.067 | RDKit | |
| Molar Refractivity | 84.18580000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 283.168462292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
