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Molecule
Piperazine, 1-[[2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexen-1-Yl]Methyl]-, Hydrochloride (1:2)
CAS: 1628047-87-9 · C19H29Cl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1628047-87-9
- Molecular Formula
- C19H29Cl3N2
- Molecular Mass
- 391.81 g/mol
Identifiers
CAS Registry Number
1628047-87-9
SMILES
CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1.Cl.Cl
InChI Key
KISZDCHFJKYNFW-UHFFFAOYSA-N
InChI
InChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H
Names and Synonyms
- Piperazine, 1-[[2-(4-Chlorophenyl)-4,4-Dimethyl-1-Cyclohexen-1-Yl]Methyl]-, Hydrochloride (1:2) Synonym
- Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-, hydrochloride (1:2) Synonym
- 1-((4′-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)methyl)piperazine dihydrochloride Synonym
- 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-enyl)methyl)piperazine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.81 g/mol | CAS Common Chemistry |
| 391.814 g/mol | RDKit | |
| 391.805 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC(=CC1)C2=C(CN3CCNCC3)CCC(C)(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27ClN2.2ClH/c1-19(2)8-7-16(14-22-11-9-21-10-12-22)18(13-19)15-3-5-17(20)6-4-15;;/h3-6,21H,7-14H2,1-2H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=KISZDCHFJKYNFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 5.052500000000006 | RDKit |
| 5.0525 | RDKit | |
| Molar Refractivity | 109.80970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 390.139631968 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.
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MW = 391.81 g/mol. Edit any field — others recompute live.
