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1-(3-Hydroxymethyl-2-Pyridyl)-4-Methyl-2-Phenylpiperazine
CAS: 61337-89-1 | C17H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61337-89-1
Molecular Formula:
C17H21N3O
Molecular Mass:
283.37 g/mol
Names and Synonyms:
1-(3-Hydroxymethyl-2-Pyridyl)-4-Methyl-2-Phenylpiperazine
3-Pyridinemethanol, 2-(4-methyl-2-phenyl-1-piperazinyl)-
2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinemethanol
1-(3-Hydroxymethyl-2-pyridyl)-4-methyl-2-phenylpiperazine
1-[3-(Hydroxymethyl)pyridin-2-yl)-4-methyl-2-phenylpiperazine
2-(4-Methyl-2-phenylpiperazin-1-yl)pyridine-3-methanol
Identifiers:
SMILES:
CN1CCN(c2ncccc2CO)C(c2ccccc2)C1
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
Key Properties
Melting Point
124-125 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.37 g/mol | CAS Common Chemistry |
| 283.37500000000006 g/mol | RDKit | |
| 283.168462292 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 |
| LogP | 2.0669999999999997 | RDKit |
| Molar Refractivity | 84.18580000000004 | RDKit |
