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Piperazine, 1-(3-Methoxyphenyl)-, Hydrochloride (1:2)
CAS: 6968-76-9 | C11H18Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6968-76-9
Molecular Formula:
C11H18Cl2N2O
Molecular Mass:
265.18 g/mol
Names and Synonyms:
Piperazine, 1-(3-Methoxyphenyl)-, Hydrochloride (1:2)
Piperazine, 1-(3-methoxyphenyl)-, hydrochloride (1:2)
Piperazine, 1-(3-methoxyphenyl)-, dihydrochloride
1-(3-Methoxyphenyl)piperazine dihydrochloride
4-(3-Methoxyphenyl)piperazine dihydrochloride
Identifiers:
SMILES:
COc1cccc(N2CCNCC2)c1.Cl.Cl
InChI:
InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 265.18 g/mol | CAS Common Chemistry |
| 265.18399999999997 g/mol | RDKit | |
| 264.079618556 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=CC(=C1)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=UKUNKQNESKRETR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(3-methoxyphenyl)-, hydrochloride (1:2) | 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 | 24.5 Ų | RDKit |
| LogP | 1.9484000000000004 | RDKit |
| Molar Refractivity | 72.57270000000003 | RDKit |
