3-(3-bromo-5-methoxyanilino)butanoic acid

C11H14BrNO3 — CID 82868127

IUPAC3-(3-bromo-5-methoxyanilino)butanoic acid
SMILESCOc1cc(Br)cc(NC(C)CC(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-7(3-11(14)15)13-9-4-8(12)5-10(6-9)16-2/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyWPAZMYPSNXVZKX-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.73
Rot. Bonds5

About 3-(3-bromo-5-methoxyanilino)butanoic acid

3-(3-bromo-5-methoxyanilino)butanoic acid (PubChem CID 82868127) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methoxyanilino)butanoic acid
PubChem CID82868127
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-(3-bromo-5-methoxyanilino)butanoic acid
SMILESCOc1cc(Br)cc(NC(C)CC(=O)O)c1
InChIInChI=1S/C11H14BrNO3/c1-7(3-11(14)15)13-9-4-8(12)5-10(6-9)16-2/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyWPAZMYPSNXVZKX-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
3-bromo-5-methoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 82858303
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-bromo-5-methoxy-N-octan-2-ylaniline
CID 82857926
3-bromo-5-methoxy-N-nonan-2-ylaniline
CID 82857292
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxyanilino)butanoic acid?
The IUPAC name of 3-(3-bromo-5-methoxyanilino)butanoic acid (CID 82868127) is 3-(3-bromo-5-methoxyanilino)butanoic acid.
What is the SMILES notation for 3-(3-bromo-5-methoxyanilino)butanoic acid?
The canonical SMILES for 3-(3-bromo-5-methoxyanilino)butanoic acid is COc1cc(Br)cc(NC(C)CC(=O)O)c1.
What is the InChIKey of 3-(3-bromo-5-methoxyanilino)butanoic acid?
The InChIKey is WPAZMYPSNXVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(3-11(14)15)13-9-4-8(12)5-10(6-9)16-2/h4-7,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-5-methoxyanilino)butanoic acid?
3-(3-bromo-5-methoxyanilino)butanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxyanilino)butanoic acid is sourced from PubChem (CID 82868127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).