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Molecule
Piperazine, 1-(Phenylmethyl)-, Hydrochloride (1:2)
CAS: 5321-63-1 · C11H18Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5321-63-1
- Molecular Formula
- C11H18Cl2N2
- Molecular Mass
- 249.19 g/mol
Identifiers
CAS Registry Number
5321-63-1
SMILES
Cl.Cl.c1ccc(CN2CCNCC2)cc1
InChI Key
BBUJLUKPBBBXMU-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2.2ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;;/h1-5,12H,6-10H2;2*1H
Names and Synonyms
- Piperazine, 1-(Phenylmethyl)-, Hydrochloride (1:2) Synonym
- Piperazine, 1-(phenylmethyl)-, hydrochloride (1:2) Synonym
- Piperazine, 1-(phenylmethyl)-, dihydrochloride Synonym
- Benzylpiperazine dihydrochloride Synonym
- 1-Benzylpiperazine dihydrochloride Synonym
- N-Benzylpiperazine dihydrochloride Synonym
- Piperazine, 1-benzyl-, dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.19 g/mol | CAS Common Chemistry |
| 249.18499999999995 g/mol | RDKit | |
| 249.185 g/mol | RDKit | |
| 249.179 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2.2ClH/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;;/h1-5,12H,6-10H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BBUJLUKPBBBXMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253 °C | CAS Common Chemistry |
| Name | Piperazine, 1-(phenylmethyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.9353999999999996 | RDKit |
| 1.9354 | RDKit | |
| Molar Refractivity | 69.08470000000004 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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| 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 = 249.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18Cl2N2.
