5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid

C16H16BrNO3 — CID 115402590

IUPAC5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H16BrNO3/c1-9(2)12-7-10(17)3-5-14(12)21-15-6-4-11(18)8-13(15)16(19)20/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyUPRPPEQMCDMTAI-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.65
Rot. Bonds4

About 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid

5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid (PubChem CID 115402590) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
PubChem CID115402590
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Br)ccc1Oc1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H16BrNO3/c1-9(2)12-7-10(17)3-5-14(12)21-15-6-4-11(18)8-13(15)16(19)20/h3-9H,18H2,1-2H3,(H,19,20)
InChIKeyUPRPPEQMCDMTAI-UHFFFAOYSA-N
XLogP4.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115401530
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
4-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-3-carboxylic acid
CID 115401714
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
2-acetyloxy-5-aminobenzoic acid
CID 13140652
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
CID 104613352
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 82786342
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
CID 107929628
5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
CID 115402897

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid (CID 115402590) is 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid is CC(C)c1cc(Br)ccc1Oc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid?
The InChIKey is UPRPPEQMCDMTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-9(2)12-7-10(17)3-5-14(12)21-15-6-4-11(18)8-13(15)16(19)20/h3-9H,18H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid?
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 115402590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).