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Molecule
Piperazine, 1-(3,4-Dimethoxyphenyl)-, Hydrochloride (1:1)
CAS: 16015-72-8 · C12H19ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16015-72-8
- Molecular Formula
- C12H19ClN2O2
- Molecular Mass
- 258.75 g/mol
Identifiers
CAS Registry Number
16015-72-8
SMILES
COc1ccc(N2CCNCC2)cc1OC.Cl
InChI Key
WXLJIVYSDTVIHM-UHFFFAOYSA-N
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
Names and Synonyms
- Piperazine, 1-(3,4-Dimethoxyphenyl)-, Hydrochloride (1:1) Synonym
- Piperazine, 1-(3,4-dimethoxyphenyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(3,4-dimethoxyphenyl)-, monohydrochloride Synonym
- 1-(3,4-Dimethoxyphenyl)piperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.75 g/mol | CAS Common Chemistry |
| 258.74899999999997 g/mol | RDKit | |
| 258.749 g/mol | RDKit | |
| 258.746 g/mol | chempirical lib | |
| 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 |
| 33.73 Ų | RDKit | |
| 33.5 Ų | chempirical lib | |
| LogP | 1.5351999999999997 | RDKit |
| 1.5352 | RDKit | |
| Molar Refractivity | 71.87670000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 258.113505528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 258.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19ClN2O2.
