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Molecule
1-Piperazineethanol, 4-(3-Chlorophenyl)-Α-(Diphenylmethyl)-, Hydrochloride (1:2)
CAS: 193611-72-2 · C25H29Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 193611-72-2
- Molecular Formula
- C25H29Cl3N2O
- Molecular Mass
- 479.88 g/mol
Identifiers
CAS Registry Number
193611-72-2
SMILES
Cl.Cl.OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChI Key
WPEXRXMQMPOHIO-UHFFFAOYSA-N
InChI
InChI=1S/C25H27ClN2O.2ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;;/h1-13,18,24-25,29H,14-17,19H2;2*1H
Names and Synonyms
- 1-Piperazineethanol, 4-(3-Chlorophenyl)-Α-(Diphenylmethyl)-, Hydrochloride (1:2) Systematic Name
- 1-Piperazineethanol, 4-(3-chlorophenyl)-α-(diphenylmethyl)-, hydrochloride (1:2) Synonym
- 1-Piperazineethanol, 4-(3-chlorophenyl)-α-(diphenylmethyl)-, dihydrochloride Synonym
- BRL 15572 Synonym
- 4-(3-Chlorophenyl)-α-(diphenylmethyl)-1-piperazineethanol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.88 g/mol | CAS Common Chemistry |
| 479.8790000000002 g/mol | RDKit | |
| 479.879 g/mol | RDKit | |
| 479.87 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=CC(=C1)N2CCN(CC2)CC(O)C(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27ClN2O.2ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;;/h1-13,18,24-25,29H,14-17,19H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=WPEXRXMQMPOHIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperazineethanol, 4-(3-chlorophenyl)-α-(diphenylmethyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | 5.498600000000006 | RDKit |
| 5.4986 | RDKit | |
| Molar Refractivity | 135.3347999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 478.13454658800003 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 = 479.88 g/mol. Edit any field — others recompute live.
