4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid

C12H15BrO2 — CID 116926951

IUPAC4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(Br)cc1CCC(C)C(=O)O
InChIInChI=1S/C12H15BrO2/c1-8-4-6-11(13)7-10(8)5-3-9(2)12(14)15/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)
InChIKeyHCULRXFBPHJKIA-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.41
Rot. Bonds4

About 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid

4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid (PubChem CID 116926951) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
PubChem CID116926951
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(Br)cc1CCC(C)C(=O)O
InChIInChI=1S/C12H15BrO2/c1-8-4-6-11(13)7-10(8)5-3-9(2)12(14)15/h4,6-7,9H,3,5H2,1-2H3,(H,14,15)
InChIKeyHCULRXFBPHJKIA-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128110

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid?
The IUPAC name of 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid (CID 116926951) is 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid is Cc1ccc(Br)cc1CCC(C)C(=O)O.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid?
The InChIKey is HCULRXFBPHJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8-4-6-11(13)7-10(8)5-3-9(2)12(14)15/h4,6-7,9H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid?
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 116926951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).