3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid

C11H14BrNO3 — CID 82867283

IUPAC3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1cc(NCC(C)C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-7(11(14)15)6-13-8-3-4-9(12)10(5-8)16-2/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyHECRCXOXKCFKHM-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.59
Rot. Bonds5

About 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid

3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid (PubChem CID 82867283) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
PubChem CID82867283
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1cc(NCC(C)C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-7(11(14)15)6-13-8-3-4-9(12)10(5-8)16-2/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyHECRCXOXKCFKHM-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid (CID 82867283) is 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid is COc1cc(NCC(C)C(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid?
The InChIKey is HECRCXOXKCFKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(11(14)15)6-13-8-3-4-9(12)10(5-8)16-2/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid?
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82867283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).