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Molecule
2-[4-[(4-Chlorophenyl)Phenylmethyl]Piperazin-1-Yl]Ethanol
CAS: 109806-71-5 · C19H23ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109806-71-5
- Molecular Formula
- C19H23ClN2O
- Molecular Mass
- 330.86 g/mol
Identifiers
CAS Registry Number
109806-71-5
SMILES
OCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI Key
ZJQSBXXYLQGZBR-UHFFFAOYSA-N
InChI
InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2
Names and Synonyms
- 2-[4-[(4-Chlorophenyl)Phenylmethyl]Piperazin-1-Yl]Ethanol Synonym
- 1-Piperazineethanol, 4-[(4-chlorophenyl)phenylmethyl]- Synonym
- 1-Piperazineethanol, 4-(p-chloro-α-phenylbenzyl)- Synonym
- 4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol Synonym
- 2-[4-[(4-Chlorophenyl)phenylmethyl]piperazin-1-yl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.86 g/mol | CAS Common Chemistry |
| 330.85900000000015 g/mol | RDKit | |
| 330.859 g/mol | RDKit | |
| 330.856 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCN(CCO)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJQSBXXYLQGZBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[(4-Chlorophenyl)phenylmethyl]piperazin-1-yl]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | 3.039300000000001 | RDKit |
| 3.0393 | RDKit | |
| Molar Refractivity | 94.83580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 330.14989103600004 g/mol | RDKit |
| Boiling Point | 205-208 °C @ 0.1 Torr | CAS Common Chemistry |
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
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 = 330.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23ClN2O.
