4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C35H40BBr2N3O5 — CID 165079889

IUPAC4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCOc1cc(N)ccc1Br.COc1cc2nc(C)ccc2cc1B1OC(C)(C)C(C)(C)O1.COc1cc2nc(C)ccc2cc1Br
InChIInChI=1S/C17H22BNO3.C11H10BrNO.C7H8BrNO/c1-11-7-8-12-9-13(15(20-6)10-14(12)19-11)18-21-16(2,3)17(4,5)22-18;1-7-3-4-8-5-9(12)11(14-2)6-10(8)13-7;1-10-7-4-5(9)2-3-6(7)8/h7-10H,1-6H3;3-6H,1-2H3;2-4H,9H2,1H3
InChIKeyUYEXBUPLGUNTHP-UHFFFAOYSA-N
MW753.34 g/mol
LogP8.21
Rot. Bonds4

About 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 165079889) has the molecular formula C35H40BBr2N3O5 and a molecular weight of 753.34 g/mol. Its IUPAC name is 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID165079889
Molecular FormulaC35H40BBr2N3O5
Molecular Weight753.34 g/mol
Exact Mass751.14
IUPAC Name4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCOc1cc(N)ccc1Br.COc1cc2nc(C)ccc2cc1B1OC(C)(C)C(C)(C)O1.COc1cc2nc(C)ccc2cc1Br
InChIInChI=1S/C17H22BNO3.C11H10BrNO.C7H8BrNO/c1-11-7-8-12-9-13(15(20-6)10-14(12)19-11)18-21-16(2,3)17(4,5)22-18;1-7-3-4-8-5-9(12)11(14-2)6-10(8)13-7;1-10-7-4-5(9)2-3-6(7)8/h7-10H,1-6H3;3-6H,1-2H3;2-4H,9H2,1H3
InChIKeyUYEXBUPLGUNTHP-UHFFFAOYSA-N
XLogP8.21
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 165079889) is 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is COc1cc(N)ccc1Br.COc1cc2nc(C)ccc2cc1B1OC(C)(C)C(C)(C)O1.COc1cc2nc(C)ccc2cc1Br.
What is the InChIKey of 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is UYEXBUPLGUNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO3.C11H10BrNO.C7H8BrNO/c1-11-7-8-12-9-13(15(20-6)10-14(12)19-11)18-21-16(2,3)17(4,5)22-18;1-7-3-4-8-5-9(12)11(14-2)6-10(8)13-7;1-10-7-4-5(9)2-3-6(7)8/h7-10H,1-6H3;3-6H,1-2H3;2-4H,9H2,1H3.
What are the key properties of 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 753.34 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxyaniline;6-bromo-7-methoxy-2-methylquinoline;7-methoxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 165079889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).