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Molecule
Piperazine, 1-(3-Methylphenyl)-, Hydrochloride (1:2)
CAS: 13078-13-2 · C11H18Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13078-13-2
- Molecular Formula
- C11H18Cl2N2
- Molecular Mass
- 249.19 g/mol
Identifiers
CAS Registry Number
13078-13-2
SMILES
Cc1cccc(N2CCNCC2)c1.Cl.Cl
InChI Key
QJNWTYUDISMTMR-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2.2ClH/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H
Names and Synonyms
- Piperazine, 1-(3-Methylphenyl)-, Hydrochloride (1:2) Systematic Name
- Piperazine, 1-(3-methylphenyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-m-tolyl-, dihydrochloride Synonym
- Piperazine, 1-(3-methylphenyl)-, dihydrochloride Synonym
- 1-(3-Methylphenyl)piperazine dihydrochloride Synonym
- 1-m-Tolylpiperazine dihydrochloride Synonym
- 1-(3-Tolyl)piperazine dihydrochloride Synonym
- 4-(3-Methylphenyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.19 g/mol | CAS Common Chemistry |
| 249.18500000000003 g/mol | RDKit | |
| 249.185 g/mol | RDKit | |
| 249.179 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=C(C=C(C1)C)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2.2ClH/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=QJNWTYUDISMTMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-(3-methylphenyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.2482200000000008 | RDKit |
| 2.2482 | RDKit | |
| Molar Refractivity | 70.75770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 248.08470393599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 249.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18Cl2N2.
