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

C14H13BrN2O2 — CID 60990156

IUPAC2-amino-5-(4-bromo-3-methylanilino)benzoic acid
SMILESCc1cc(Nc2ccc(N)c(C(=O)O)c2)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-6-9(2-4-12(8)15)17-10-3-5-13(16)11(7-10)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyYTSRRPQJQKBOFV-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.78
Rot. Bonds3

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

2-amino-5-(4-bromo-3-methylanilino)benzoic acid (PubChem CID 60990156) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-bromo-3-methylanilino)benzoic acid
PubChem CID60990156
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name2-amino-5-(4-bromo-3-methylanilino)benzoic acid
SMILESCc1cc(Nc2ccc(N)c(C(=O)O)c2)ccc1Br
InChIInChI=1S/C14H13BrN2O2/c1-8-6-9(2-4-12(8)15)17-10-3-5-13(16)11(7-10)14(18)19/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyYTSRRPQJQKBOFV-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-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
2-amino-5-(2-bromo-5-methylanilino)benzoic acid
CID 82766993
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
2-amino-5-(2,4,6-trimethylanilino)benzoic acid
CID 60988908
2-amino-5-(4-bromo-3,5-dimethylanilino)benzamide
CID 107577603
2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591
2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
2-amino-5-(4-methylsulfonylanilino)benzoic acid
CID 60989498
1-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-3-methylanilino)benzoic acid?
The IUPAC name of 2-amino-5-(4-bromo-3-methylanilino)benzoic acid (CID 60990156) is 2-amino-5-(4-bromo-3-methylanilino)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-bromo-3-methylanilino)benzoic acid?
The canonical SMILES for 2-amino-5-(4-bromo-3-methylanilino)benzoic acid is Cc1cc(Nc2ccc(N)c(C(=O)O)c2)ccc1Br.
What is the InChIKey of 2-amino-5-(4-bromo-3-methylanilino)benzoic acid?
The InChIKey is YTSRRPQJQKBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8-6-9(2-4-12(8)15)17-10-3-5-13(16)11(7-10)14(18)19/h2-7,17H,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-(4-bromo-3-methylanilino)benzoic acid?
2-amino-5-(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 2-amino-5-(4-bromo-3-methylanilino)benzoic acid is sourced from PubChem (CID 60990156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).