2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid

C20H15Br2NO2 — CID 22269850

IUPAC2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid
SMILESCc1cc(-c2cc(Br)cc(Br)c2)ccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H15Br2NO2/c1-12-8-13(14-9-15(21)11-16(22)10-14)6-7-18(12)23-19-5-3-2-4-17(19)20(24)25/h2-11,23H,1H3,(H,24,25)
InChIKeyZKGMMDZZJXJFLP-UHFFFAOYSA-N
MW461.15 g/mol
LogP6.63
Rot. Bonds4

About 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid

2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid (PubChem CID 22269850) has the molecular formula C20H15Br2NO2 and a molecular weight of 461.15 g/mol. Its IUPAC name is 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid
PubChem CID22269850
Molecular FormulaC20H15Br2NO2
Molecular Weight461.15 g/mol
Exact Mass458.95
IUPAC Name2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid
SMILESCc1cc(-c2cc(Br)cc(Br)c2)ccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C20H15Br2NO2/c1-12-8-13(14-9-15(21)11-16(22)10-14)6-7-18(12)23-19-5-3-2-4-17(19)20(24)25/h2-11,23H,1H3,(H,24,25)
InChIKeyZKGMMDZZJXJFLP-UHFFFAOYSA-N
XLogP6.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.15
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195124
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
4-(3-hydroxyphenyl)-2-(2-methylanilino)benzoic acid
CID 68962733
2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359
2-(2,5-difluoro-4-methylanilino)benzoic acid
CID 103586340
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
CID 10739949
CID 10739949
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid?
The IUPAC name of 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid (CID 22269850) is 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid.
What is the SMILES notation for 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid?
The canonical SMILES for 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid is Cc1cc(-c2cc(Br)cc(Br)c2)ccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid?
The InChIKey is ZKGMMDZZJXJFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2NO2/c1-12-8-13(14-9-15(21)11-16(22)10-14)6-7-18(12)23-19-5-3-2-4-17(19)20(24)25/h2-11,23H,1H3,(H,24,25).
What are the key properties of 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid?
2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid has a molecular weight of 461.15 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dibromophenyl)-2-methylanilino]benzoic acid is sourced from PubChem (CID 22269850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).