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Piperazine, 1-(3,4-Dimethoxyphenyl)-, Hydrochloride (1:1)
CAS: 16015-72-8 | C12H19ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16015-72-8
Molecular Formula:
C12H19ClN2O2
Molecular Mass:
258.75 g/mol
Names and Synonyms:
Piperazine, 1-(3,4-Dimethoxyphenyl)-, Hydrochloride (1:1)
Piperazine, 1-(3,4-dimethoxyphenyl)-, hydrochloride (1:1)
Piperazine, 1-(3,4-dimethoxyphenyl)-, monohydrochloride
1-(3,4-Dimethoxyphenyl)piperazine hydrochloride
Identifiers:
SMILES:
COc1ccc(N2CCNCC2)cc1OC.Cl
InChI:
InChI=1S/C12H18N2O2.ClH/c1-15-11-4-3-10(9-12(11)16-2)14-7-5-13-6-8-14;/h3-4,9,13H,5-8H2,1-2H3;1H
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 | 258.75 g/mol | CAS Common Chemistry |
| 258.74899999999997 g/mol | RDKit | |
| 258.113505528 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1OC)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O2.ClH/c1-15-11-4-3-10(9-12(11)16-2)14-7-5-13-6-8-14;/h3-4,9,13H,5-8H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WXLJIVYSDTVIHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(3,4-dimethoxyphenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.730000000000004 Ų | RDKit |
| LogP | 1.5351999999999997 | RDKit |
| Molar Refractivity | 71.87670000000003 | RDKit |
