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

C14H13BrN2O2 — CID 82785938

IUPAC4-amino-3-(4-bromo-3-methylanilino)benzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2N)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14(18)19)2-5-12(13)16/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyGQSJUPXJFXMNSY-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.78
Rot. Bonds3

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

4-amino-3-(4-bromo-3-methylanilino)benzoic acid (PubChem CID 82785938) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-bromo-3-methylanilino)benzoic acid
PubChem CID82785938
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name4-amino-3-(4-bromo-3-methylanilino)benzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2N)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14(18)19)2-5-12(13)16/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyGQSJUPXJFXMNSY-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

2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
4-amino-3-(4-bromo-3-fluoroanilino)-N-methylbenzamide
CID 65436066
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
CID 104728053
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
5-amino-2-(4-bromo-3-methylanilino)benzamide
CID 61306866

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-3-methylanilino)benzoic acid?
The IUPAC name of 4-amino-3-(4-bromo-3-methylanilino)benzoic acid (CID 82785938) is 4-amino-3-(4-bromo-3-methylanilino)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-bromo-3-methylanilino)benzoic acid?
The canonical SMILES for 4-amino-3-(4-bromo-3-methylanilino)benzoic acid is Cc1cc(Nc2cc(C(=O)O)ccc2N)ccc1Br.
What is the InChIKey of 4-amino-3-(4-bromo-3-methylanilino)benzoic acid?
The InChIKey is GQSJUPXJFXMNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-6-10(3-4-11(8)15)17-13-7-9(14(18)19)2-5-12(13)16/h2-7,17H,16H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-(4-bromo-3-methylanilino)benzoic acid?
4-amino-3-(4-bromo-3-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-3-(4-bromo-3-methylanilino)benzoic acid is sourced from PubChem (CID 82785938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).