About (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane
(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane (PubChem CID 167617101) has the molecular formula C30H44BBrN4O6P2
and a molecular weight of 709.37 g/mol. Its IUPAC name is (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane.
Molecular Properties
| Compound Name | (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane |
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| PubChem CID | 167617101 |
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| Molecular Formula | C30H44BBrN4O6P2 |
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| Molecular Weight | 709.37 g/mol |
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| Exact Mass | 708.20 |
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| IUPAC Name | (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane |
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| SMILES | C.C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nc1.COc1ccc(Br)nc1.CP(C)(=O)c1cc(B(O)O)ccc1N |
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| InChI | InChI=1S/C14H17N2O2P.C8H13BNO3P.C6H6BrNO.2CH4/c1-18-11-5-7-13(16-9-11)10-4-6-12(15)14(8-10)19(2,3)17;1-14(2,13)8-5-6(9(11)12)3-4-7(8)10;1-9-5-2-3-6(7)8-4-5;;/h4-9H,15H2,1-3H3;3-5,11-12H,10H2,1-2H3;2-4H,1H3;2*1H4 |
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| InChIKey | LXAOGZQOTVTAAQ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 170.88 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 709.37 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane?
The IUPAC name of (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane (CID 167617101) is (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane.
What is the SMILES notation for (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane?
The canonical SMILES for (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane is C.C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nc1.COc1ccc(Br)nc1.CP(C)(=O)c1cc(B(O)O)ccc1N.
What is the InChIKey of (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane?
The InChIKey is LXAOGZQOTVTAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O2P.C8H13BNO3P.C6H6BrNO.2CH4/c1-18-11-5-7-13(16-9-11)10-4-6-12(15)14(8-10)19(2,3)17;1-14(2,13)8-5-6(9(11)12)3-4-7(8)10;1-9-5-2-3-6(7)8-4-5;;/h4-9H,15H2,1-3H3;3-5,11-12H,10H2,1-2H3;2-4H,1H3;2*1H4.
What are the key properties of (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane?
(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane has a molecular weight of 709.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane is sourced from PubChem (CID 167617101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).