About N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 129051693) has the molecular formula C24H31ClN2OS
and a molecular weight of 431.05 g/mol. Its IUPAC name is N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
Molecular Properties
| Compound Name | N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine |
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| PubChem CID | 129051693 |
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| Molecular Formula | C24H31ClN2OS |
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| Molecular Weight | 431.05 g/mol |
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| Exact Mass | 430.18 |
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| IUPAC Name | N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine |
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| SMILES | COc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CC[C@H]2N3)cc1 |
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| InChI | InChI=1S/C24H31ClN2OS/c1-28-21-9-2-17(3-10-21)16-29-13-12-26-15-23-22(14-20-8-11-24(23)27-20)18-4-6-19(25)7-5-18/h2-7,9-10,20,22-24,26-27H,8,11-16H2,1H3/t20?,22?,23?,24-/m1/s1 |
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| InChIKey | BREXOYMVRVPTRS-CFYLOBDVSA-N |
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| XLogP | 5.10 |
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| TPSA | 33.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.05 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 129051693) is N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CC[C@H]2N3)cc1.
What is the InChIKey of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is BREXOYMVRVPTRS-CFYLOBDVSA-N. The full InChI is InChI=1S/C24H31ClN2OS/c1-28-21-9-2-17(3-10-21)16-29-13-12-26-15-23-22(14-20-8-11-24(23)27-20)18-4-6-19(25)7-5-18/h2-7,9-10,20,22-24,26-27H,8,11-16H2,1H3/t20?,22?,23?,24-/m1/s1.
What are the key properties of N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 431.05 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 129051693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).