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

C14H12BrNO4 — CID 104708160

IUPAC3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(C(=O)O)cc2N)c(Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-9-3-5-12(10(15)7-9)20-13-4-2-8(14(17)18)6-11(13)16/h2-7H,16H2,1H3,(H,17,18)
InChIKeyULMRYRUMVOAPLA-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.53
Rot. Bonds4

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

3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid (PubChem CID 104708160) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
PubChem CID104708160
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(C(=O)O)cc2N)c(Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-9-3-5-12(10(15)7-9)20-13-4-2-8(14(17)18)6-11(13)16/h2-7H,16H2,1H3,(H,17,18)
InChIKeyULMRYRUMVOAPLA-UHFFFAOYSA-N
XLogP3.53
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-(2-bromo-4-methoxyphenoxy)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-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
2-(2-bromo-4-methoxyphenoxy)-5-chloroaniline
CID 113443527
2-(2-bromo-4-methoxyphenoxy)-4,5-dimethoxyaniline
CID 104706561
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
3-amino-4-(2,4-dibromophenoxy)benzamide
CID 64720185
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
1-[3-amino-4-(2-bromo-4-chlorophenoxy)phenyl]ethanone
CID 170632658
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid (CID 104708160) is 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid is COc1ccc(Oc2ccc(C(=O)O)cc2N)c(Br)c1.
What is the InChIKey of 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid?
The InChIKey is ULMRYRUMVOAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-19-9-3-5-12(10(15)7-9)20-13-4-2-8(14(17)18)6-11(13)16/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid?
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 104708160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).