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

C14H13BrN2O2 — CID 115544238

IUPAC2-amino-3-(2-bromo-4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2N)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-5-6-11(10(15)7-8)17-12-4-2-3-9(13(12)16)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyMVLXUBRUEWVXFM-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.78
Rot. Bonds3

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

2-amino-3-(2-bromo-4-methylanilino)benzoic acid (PubChem CID 115544238) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-4-methylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-4-methylanilino)benzoic acid
PubChem CID115544238
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-amino-3-(2-bromo-4-methylanilino)benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2N)c(Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-8-5-6-11(10(15)7-8)17-12-4-2-3-9(13(12)16)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyMVLXUBRUEWVXFM-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'}

Analyze 2-amino-3-(2-bromo-4-methylanilino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723
2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid
CID 110451428
2-amino-3-(2-bromo-5-fluoroanilino)benzoic acid
CID 107637907
2-amino-3-(5-bromo-2-fluoroanilino)benzoic acid
CID 113332604
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
CID 115544660
2-amino-N-(2-bromo-4-methylphenyl)-3-fluorobenzamide
CID 62649187
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-4-methylanilino)benzoic acid?
The IUPAC name of 2-amino-3-(2-bromo-4-methylanilino)benzoic acid (CID 115544238) is 2-amino-3-(2-bromo-4-methylanilino)benzoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-4-methylanilino)benzoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-4-methylanilino)benzoic acid is Cc1ccc(Nc2cccc(C(=O)O)c2N)c(Br)c1.
What is the InChIKey of 2-amino-3-(2-bromo-4-methylanilino)benzoic acid?
The InChIKey is MVLXUBRUEWVXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-5-6-11(10(15)7-8)17-12-4-2-3-9(13(12)16)14(18)19/h2-7,17H,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-(2-bromo-4-methylanilino)benzoic acid?
2-amino-3-(2-bromo-4-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 2-amino-3-(2-bromo-4-methylanilino)benzoic acid is sourced from PubChem (CID 115544238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).