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1-(3-Hydroxypropyl)-4-Methylpiperazine
CAS: 5317-33-9 | C8H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5317-33-9
Molecular Formula:
C8H18N2O
Molecular Mass:
158.25 g/mol
Names and Synonyms:
1-(3-Hydroxypropyl)-4-Methylpiperazine
1-Piperazinepropanol, 4-methyl-
4-Methyl-1-piperazinepropanol
3-(4-Methyl-1-piperazinyl)propanol
1-Methyl-4-(3-hydroxypropyl)piperazine
1-(3-Hydroxypropyl)-4-methylpiperazine
3-(4-Methyl-1-piperazinyl)-1-propanol
NSC 351986
NSC 79874
Identifiers:
SMILES:
CN1CCN(CCCO)CC1
InChI:
InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
Key Properties
Boiling Point
108-110 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
30 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 158.25 g/mol | CAS Common Chemistry |
| 158.24499999999998 g/mol | RDKit | |
| 158.141913196 g/mol | RDKit | |
| Boiling Point | 108-110 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | -0.38380000000000036 | RDKit |
| Molar Refractivity | 45.63980000000002 | RDKit |
