5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid

C16H16BrClN2O2 — CID 155297641

IUPAC5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid
SMILESCc1cc(Nc2cccc(Cl)c2N(C)C)c(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrClN2O2/c1-9-7-14(10(16(21)22)8-11(9)17)19-13-6-4-5-12(18)15(13)20(2)3/h4-8,19H,1-3H3,(H,21,22)
InChIKeyDRZQCGIKRIVSJB-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.92
Rot. Bonds4

About 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid

5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid (PubChem CID 155297641) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid
PubChem CID155297641
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC Name5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid
SMILESCc1cc(Nc2cccc(Cl)c2N(C)C)c(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrClN2O2/c1-9-7-14(10(16(21)22)8-11(9)17)19-13-6-4-5-12(18)15(13)20(2)3/h4-8,19H,1-3H3,(H,21,22)
InChIKeyDRZQCGIKRIVSJB-UHFFFAOYSA-N
XLogP4.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-[3-chloro-2-(dimethylamino)anilino]pyridine-3-carboxylic acid
CID 155300865
3,5-dibromo-N-[3-chloro-2-(dimethylamino)phenyl]benzamide
CID 107980200
2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056
2-bromo-N-[3-chloro-2-(dimethylamino)phenyl]-2-methylpropanamide
CID 114327743
3-amino-4-bromo-N-[3-chloro-2-(dimethylamino)phenyl]benzamide
CID 107812870
2-(2-bromo-3-chloroanilino)benzoic acid
CID 103480389
N-[3-chloro-2-(dimethylamino)phenyl]but-2-enamide
CID 112729328
N-(2-anilino-6-chlorophenyl)-N-methylacetamide
CID 169436237
2-amino-5-(2-bromo-3-chloroanilino)pyridine-4-carboxylic acid
CID 114195437
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
N-[3-chloro-2-(dimethylamino)phenyl]-2-fluoro-5-methylbenzamide
CID 60615646
ethyl N-[3-chloro-2-(dimethylamino)phenyl]carbamate
CID 61061554

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid?
The IUPAC name of 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid (CID 155297641) is 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid is Cc1cc(Nc2cccc(Cl)c2N(C)C)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid?
The InChIKey is DRZQCGIKRIVSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-9-7-14(10(16(21)22)8-11(9)17)19-13-6-4-5-12(18)15(13)20(2)3/h4-8,19H,1-3H3,(H,21,22).
What are the key properties of 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid?
5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid has a molecular weight of 383.67 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-chloro-2-(dimethylamino)anilino]-4-methylbenzoic acid is sourced from PubChem (CID 155297641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).