About 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol (PubChem CID 136961993) has the molecular formula C32H34Cl2N2O2
and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol.
Molecular Properties
| Compound Name | 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol |
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| PubChem CID | 136961993 |
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| Molecular Formula | C32H34Cl2N2O2 |
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| Molecular Weight | 549.54 g/mol |
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| Exact Mass | 548.20 |
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| IUPAC Name | 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol |
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| SMILES | Cc1cc(CN(C)c2ccccc2/N=C\c2cc(Cl)cc(Cl)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 |
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| InChI | InChI=1S/C32H34Cl2N2O2/c1-19-7-24(30(37)26(8-19)32-14-20-9-21(15-32)11-22(10-20)16-32)18-36(2)29-6-4-3-5-28(29)35-17-23-12-25(33)13-27(34)31(23)38/h3-8,12-13,17,20-22,37-38H,9-11,14-16,18H2,1-2H3/b35-17- |
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| InChIKey | MJPXFNWQDUIKDI-QMRORBIVSA-N |
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| XLogP | 8.57 |
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| TPSA | 56.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.54 |
| LogP ≤ 5 | 8.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol (CID 136961993) is 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol is Cc1cc(CN(C)c2ccccc2/N=C\c2cc(Cl)cc(Cl)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
The InChIKey is MJPXFNWQDUIKDI-QMRORBIVSA-N. The full InChI is InChI=1S/C32H34Cl2N2O2/c1-19-7-24(30(37)26(8-19)32-14-20-9-21(15-32)11-22(10-20)16-32)18-36(2)29-6-4-3-5-28(29)35-17-23-12-25(33)13-27(34)31(23)38/h3-8,12-13,17,20-22,37-38H,9-11,14-16,18H2,1-2H3/b35-17-.
What are the key properties of 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol?
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol has a molecular weight of 549.54 g/mol, XLogP of 8.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol is sourced from PubChem (CID 136961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).