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(-)-1-[(4-Chlorophenyl)Phenylmethyl]Piperazine
CAS: 130018-88-1 | C17H19ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130018-88-1
Molecular Formula:
C17H19ClN2
Molecular Mass:
286.81 g/mol
Names and Synonyms:
(-)-1-[(4-Chlorophenyl)Phenylmethyl]Piperazine
Piperazine, 1-[(R)-(4-chlorophenyl)phenylmethyl]-
1-[(R)-(4-Chlorophenyl)phenylmethyl]piperazine
(R)-1-(p-Chlorobenzhydryl)piperazine
(-)-1-[(4-Chlorophenyl)phenylmethyl]piperazine
N-[(R)-α-(4-Chlorophenylbenzyl]piperazine
1-[(R)-α-(4-Chlorophenylbenzyl]piperazine
1-[(R)-(4-Chlorophenyl)-phenylmethyl]piperazine
(R)-1-((4-Chlorophenyl)(phenyl)methyl)piperazine
Identifiers:
SMILES:
Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1
InChI:
InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.81 g/mol | CAS Common Chemistry |
| 286.80600000000004 g/mol | RDKit | |
| 286.123676288 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C=2C=CC=CC2)N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UZKBSZSTDQSMDR-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | (-)-1-[(4-Chlorophenyl)phenylmethyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 3.334600000000002 | RDKit |
| Molar Refractivity | 84.17970000000004 | RDKit |
