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Molecule
Norchlorcyclizine
CAS: 303-26-4 · C17H19ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 303-26-4
- Molecular Formula
- C17H19ClN2
- Molecular Mass
- 286.81 g/mol
Identifiers
CAS Registry Number
303-26-4
SMILES
Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChI Key
UZKBSZSTDQSMDR-UHFFFAOYSA-N
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
Names and Synonyms
- Norchlorcyclizine Synonym
- Piperazine, 1-[(4-chlorophenyl)phenylmethyl]- Synonym
- Piperazine, 1-(p-chloro-α-phenylbenzyl)- Synonym
- 1-[(4-Chlorophenyl)phenylmethyl]piperazine Synonym
- Norchlorcyclizine Synonym
- N-(p-Chlorobenzhydryl)piperazine Synonym
- 4-(4-Chlorobenzhydryl)piperazine Synonym
- 1-(4-Chloro-α-phenylbenzyl)piperazine Synonym
- 1-(α-Phenyl-4-chlorobenzyl)piperazine Synonym
- 1-(4-Chlorobenzhydryl)piperazine Synonym
- N-(4-Chlorophenyl)phenylmethylpiperazine Synonym
- NSC 86164 Synonym
- N-(4-Chlorobenzhydryl)piperazine Synonym
- (±)-1-(p-Chlorobenzhydryl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.81 g/mol | CAS Common Chemistry |
| 286.80600000000004 g/mol | RDKit | |
| 286.806 g/mol | RDKit | |
| 286.803 g/mol | chempirical lib | |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UZKBSZSTDQSMDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-65 °C | CAS Common Chemistry |
| Name | Norchlorcyclizine | 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 |
| 15.04 Ų | chempirical lib | |
| LogP | 3.334600000000002 | RDKit |
| 3.3346 | RDKit | |
| Molar Refractivity | 84.17970000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 286.123676288 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 286.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19ClN2.
