2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid

C16H16BrNO3 — CID 107722649

IUPAC2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
SMILESCc1cc(Oc2cc(C)c(Br)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C16H16BrNO3/c1-8-4-11(5-9(2)14(8)17)21-12-6-10(3)15(18)13(7-12)16(19)20/h4-7H,18H2,1-3H3,(H,19,20)
InChIKeyZKDZDLQBNUXBOK-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.45
Rot. Bonds3

About 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid

2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid (PubChem CID 107722649) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
PubChem CID107722649
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
SMILESCc1cc(Oc2cc(C)c(Br)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C16H16BrNO3/c1-8-4-11(5-9(2)14(8)17)21-12-6-10(3)15(18)13(7-12)16(19)20/h4-7H,18H2,1-3H3,(H,19,20)
InChIKeyZKDZDLQBNUXBOK-UHFFFAOYSA-N
XLogP4.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.45
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-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid
CID 107724907
3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid
CID 107726786
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
propan-2-yl 2-amino-3-methyl-5-phenoxybenzoate
CID 63897464
2-amino-5-(2-cyclopropylethoxy)-3-methylbenzoic acid
CID 106199654
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
1-[4-bromo-2-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanone
CID 107724723

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid?
The IUPAC name of 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid (CID 107722649) is 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid is Cc1cc(Oc2cc(C)c(Br)c(C)c2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid?
The InChIKey is ZKDZDLQBNUXBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-8-4-11(5-9(2)14(8)17)21-12-6-10(3)15(18)13(7-12)16(19)20/h4-7H,18H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid?
2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid has a molecular weight of 350.21 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).