About 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride (PubChem CID 158779869) has the molecular formula C40H50BrCl3N2O4
and a molecular weight of 809.11 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride.
Molecular Properties
| Compound Name | 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride |
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| PubChem CID | 158779869 |
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| Molecular Formula | C40H50BrCl3N2O4 |
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| Molecular Weight | 809.11 g/mol |
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| Exact Mass | 806.20 |
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| IUPAC Name | 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride |
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| SMILES | CC1(Oc2ccccc2)CCN(CCOc2ccccc2Cl)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.Clc1ccccc1OCCBr |
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| InChI | InChI=1S/C20H24ClNO2.C12H17NO.C8H8BrClO.ClH/c1-20(24-17-7-3-2-4-8-17)11-13-22(14-12-20)15-16-23-19-10-6-5-9-18(19)21;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-10H,11-16H2,1H3;2-6,13H,7-10H2,1H3;1-4H,5-6H2;1H |
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| InChIKey | YNXNNMOZRJWSLQ-UHFFFAOYSA-N |
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| XLogP | 10.40 |
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| TPSA | 52.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 809.11 |
| LogP ≤ 5 | 10.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride (CID 158779869) is 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride is CC1(Oc2ccccc2)CCN(CCOc2ccccc2Cl)CC1.CC1(Oc2ccccc2)CCNCC1.Cl.Clc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
The InChIKey is YNXNNMOZRJWSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2.C12H17NO.C8H8BrClO.ClH/c1-20(24-17-7-3-2-4-8-17)11-13-22(14-12-20)15-16-23-19-10-6-5-9-18(19)21;1-12(7-9-13-10-8-12)14-11-5-3-2-4-6-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-10H,11-16H2,1H3;2-6,13H,7-10H2,1H3;1-4H,5-6H2;1H.
What are the key properties of 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride?
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride has a molecular weight of 809.11 g/mol, XLogP of 10.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride is sourced from PubChem (CID 158779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).