(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane

C30H44BBrN4O6P2 — CID 167617101

IUPAC(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane
SMILESC.C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nc1.COc1ccc(Br)nc1.CP(C)(=O)c1cc(B(O)O)ccc1N
InChIInChI=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
InChIKeyLXAOGZQOTVTAAQ-UHFFFAOYSA-N
MW709.37 g/mol
LogP4.91
Rot. Bonds6

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
PubChem CID167617101
Molecular FormulaC30H44BBrN4O6P2
Molecular Weight709.37 g/mol
Exact Mass708.20
IUPAC Name(4-amino-3-dimethylphosphorylphenyl)boronic acid;2-bromo-5-methoxypyridine;2-dimethylphosphoryl-4-(5-methoxy-2-pyridinyl)aniline;methane
SMILESC.C.COc1ccc(-c2ccc(N)c(P(C)(C)=O)c2)nc1.COc1ccc(Br)nc1.CP(C)(=O)c1cc(B(O)O)ccc1N
InChIInChI=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
InChIKeyLXAOGZQOTVTAAQ-UHFFFAOYSA-N
XLogP4.91
TPSA170.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.37
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

[6-(3-methoxyphenyl)-3-pyridinyl]boronic acid
CID 131383111
3-bromo-6-methoxypyridazine;2-dimethylphosphoryl-4-(6-methoxypyridazin-3-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 167663495
2-dimethylphosphoryl-4-(2-propan-2-yltriazol-4-yl)aniline
CID 166504221
[4-(5-methoxypyrimidin-2-yl)phenyl]boronic acid
CID 142404996
5-bromo-2,3-dimethylpyrazine;2-dimethylphosphoryl-4-(5,6-dimethylpyrazin-2-yl)aniline;2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
CID 167643152
6-(4-methoxyphenyl)pyridin-3-ol
CID 53229210
2-[(6-bromo-3-pyridinyl)oxy]-N-(3-methoxyphenyl)acetamide
CID 103756161
3-(5-methoxy-2-pyridinyl)-5-methylbenzoic acid
CID 114280879
5-methoxy-2-pyridin-4-ylpyridine
CID 46315979
6-(6-methoxy-3-pyridinyl)pyridin-3-ol
CID 83128352
2-[3-(5-methoxy-2-pyridinyl)phenyl]propan-2-ol
CID 90271580
4-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-dimethylphosphorylaniline
CID 155462053

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).