4-amino-2-(3-bromo-5-methylanilino)benzoic acid

C14H13BrN2O2 — CID 107577656

IUPAC4-amino-2-(3-bromo-5-methylanilino)benzoic acid
SMILESCc1cc(Br)cc(Nc2cc(N)ccc2C(=O)O)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-4-9(15)6-11(5-8)17-13-7-10(16)2-3-12(13)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyQEXJNQXSVCPARU-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.78
Rot. Bonds3

About 4-amino-2-(3-bromo-5-methylanilino)benzoic acid

4-amino-2-(3-bromo-5-methylanilino)benzoic acid (PubChem CID 107577656) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-amino-2-(3-bromo-5-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-bromo-5-methylanilino)benzoic acid
PubChem CID107577656
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-amino-2-(3-bromo-5-methylanilino)benzoic acid
SMILESCc1cc(Br)cc(Nc2cc(N)ccc2C(=O)O)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-4-9(15)6-11(5-8)17-13-7-10(16)2-3-12(13)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyQEXJNQXSVCPARU-UHFFFAOYSA-N
XLogP3.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-fluoro-5-methylanilino)benzamide
CID 79048555
4-amino-N-(3-bromo-5-methylphenyl)-2-methylbenzamide
CID 107578505
4-amino-N-(3-bromo-5-methylphenyl)-2-fluorobenzamide
CID 107581615
4-amino-2-(3-bromo-5-methoxyanilino)-N-methylbenzamide
CID 82859549
1-N-(3-bromo-5-methylphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 107581784
2-N-(3-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799
4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
CID 107602748
4-amino-2-[(2-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 63116147
1-[2-amino-4-(3,5-dimethylanilino)phenyl]ethanone
CID 104528323
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864
6-[(3-bromo-5-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 107577295
4-amino-2-[(5-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 63116124

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromo-5-methylanilino)benzoic acid?
The IUPAC name of 4-amino-2-(3-bromo-5-methylanilino)benzoic acid (CID 107577656) is 4-amino-2-(3-bromo-5-methylanilino)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-bromo-5-methylanilino)benzoic acid?
The canonical SMILES for 4-amino-2-(3-bromo-5-methylanilino)benzoic acid is Cc1cc(Br)cc(Nc2cc(N)ccc2C(=O)O)c1.
What is the InChIKey of 4-amino-2-(3-bromo-5-methylanilino)benzoic acid?
The InChIKey is QEXJNQXSVCPARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-4-9(15)6-11(5-8)17-13-7-10(16)2-3-12(13)14(18)19/h2-7,17H,16H2,1H3,(H,18,19).
What are the key properties of 4-amino-2-(3-bromo-5-methylanilino)benzoic acid?
4-amino-2-(3-bromo-5-methylanilino)benzoic acid has a molecular weight of 321.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromo-5-methylanilino)benzoic acid is sourced from PubChem (CID 107577656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).