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Molecule
Piperazine, 1-(2-Methoxyphenyl)-, Hydrochloride (1:1)
CAS: 5464-78-8 · C11H17ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5464-78-8
- Molecular Formula
- C11H17ClN2O
- Molecular Mass
- 228.72 g/mol
Identifiers
CAS Registry Number
5464-78-8
SMILES
COc1ccccc1N1CCNCC1.Cl
InChI Key
DDMVHGULHRJOEC-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
Names and Synonyms
- Piperazine, 1-(2-Methoxyphenyl)-, Hydrochloride (1:1) Systematic Name
- Piperazine, 1-(2-methoxyphenyl)-, hydrochloride (1:1) Synonym
- Piperazine, 1-(2-methoxyphenyl)-, monohydrochloride Synonym
- 1-(2-Methoxyphenyl)piperazine hydrochloride Synonym
- 1-(2-Methoxyphenyl)piperazine monohydrochloride Synonym
- 4-(2-Methoxyphenyl)piperazine hydrochloride Synonym
- 1-(2-Methoxyphenyl)piperazin-1-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.72 g/mol | CAS Common Chemistry |
| 228.72299999999996 g/mol | RDKit | |
| 228.723 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=CC=CC1N2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DDMVHGULHRJOEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(2-methoxyphenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.5265999999999997 | RDKit |
| 1.5266 | RDKit | |
| Molar Refractivity | 65.32470000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 228.102940844 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.
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MW = 228.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17ClN2O.
