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Molecule
Piperazine, 1-(4-Methoxyphenyl)-, Hydrochloride (1:2)
CAS: 38869-47-5 · C11H18Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38869-47-5
- Molecular Formula
- C11H18Cl2N2O
- Molecular Mass
- 265.18 g/mol
Identifiers
CAS Registry Number
38869-47-5
SMILES
COc1ccc(N2CCNCC2)cc1.Cl.Cl
InChI Key
MMXANKLJIHSIQH-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13;;/h2-5,12H,6-9H2,1H3;2*1H
Names and Synonyms
- Piperazine, 1-(4-Methoxyphenyl)-, Hydrochloride (1:2) Synonym
- Piperazine, 1-(4-methoxyphenyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-(4-methoxyphenyl)-, dihydrochloride Synonym
- N-(4-Methoxyphenyl)piperazine dihydrochloride Synonym
- 1-(p-Methoxyphenyl)piperazine dihydrochloride Synonym
- 1-(4-Methoxyphenyl)piperazine dihydrochloride Synonym
- 4-(4-Methoxyphenyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.18 g/mol | CAS Common Chemistry |
| 265.184 g/mol | RDKit | |
| 265.178 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1)N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13;;/h2-5,12H,6-9H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=MMXANKLJIHSIQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(4-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 |
| 24.27 Ų | chempirical lib | |
| LogP | 1.9484000000000004 | RDKit |
| 1.9484 | RDKit | |
| Molar Refractivity | 72.57270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 264.079618556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 265.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18Cl2N2O.
