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Molecule
1-(3-Hydroxypropyl)-4-Methylpiperazine
CAS: 5317-33-9 · C8H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5317-33-9
- Molecular Formula
- C8H18N2O
- Molecular Mass
- 158.25 g/mol
Identifiers
CAS Registry Number
5317-33-9
SMILES
CN1CCN(CCCO)CC1
InChI Key
JKRSQNBRNIYETC-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
Names and Synonyms
- 1-(3-Hydroxypropyl)-4-Methylpiperazine Synonym
- 1-Piperazinepropanol, 4-methyl- Synonym
- 4-Methyl-1-piperazinepropanol Synonym
- 3-(4-Methyl-1-piperazinyl)propanol Synonym
- 1-Methyl-4-(3-hydroxypropyl)piperazine Synonym
- 1-(3-Hydroxypropyl)-4-methylpiperazine Synonym
- 3-(4-Methyl-1-piperazinyl)-1-propanol Synonym
- NSC 351986 Synonym
- NSC 79874 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.25 g/mol | CAS Common Chemistry |
| 158.24499999999998 g/mol | RDKit | |
| 158.245 g/mol | RDKit | |
| Canonical SMILES | OCCCN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKRSQNBRNIYETC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 1-(3-Hydroxypropyl)-4-methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | -0.38380000000000036 | RDKit |
| -0.3838 | RDKit | |
| Molar Refractivity | 45.63980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.141913196 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 3 Torr | CAS Common Chemistry |
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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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.
External Resources
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MW = 158.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2O.
