4-(2,6-dibromo-4-methylanilino)butanoic acid

C11H13Br2NO2 — CID 43244155

IUPAC4-(2,6-dibromo-4-methylanilino)butanoic acid
SMILESCc1cc(Br)c(NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-7-5-8(12)11(9(13)6-7)14-4-2-3-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyULFMGUDKAFEPCY-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.80
Rot. Bonds5

About 4-(2,6-dibromo-4-methylanilino)butanoic acid

4-(2,6-dibromo-4-methylanilino)butanoic acid (PubChem CID 43244155) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is 4-(2,6-dibromo-4-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,6-dibromo-4-methylanilino)butanoic acid
PubChem CID43244155
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Name4-(2,6-dibromo-4-methylanilino)butanoic acid
SMILESCc1cc(Br)c(NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13Br2NO2/c1-7-5-8(12)11(9(13)6-7)14-4-2-3-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyULFMGUDKAFEPCY-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60791113
4-[3-Bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 65490236
4-[4-Bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 80539580
4-[4-Bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 81066078
2-[(2-Bromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103231673
2-[(2,6-Dibromo-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 113792144
2-[(2-Bromo-4,6-dimethylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 113795255
4-[2-Bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042803
2-[2-Bromo-4-(fluoromethyl)anilino]acetic acid
CID 115048927
3-[2-Bromo-4-(fluoromethyl)anilino]propanoic acid
CID 115051009
2-[2-Bromo-4-(1-fluoroethyl)anilino]acetic acid
CID 115051010
3-[2-Bromo-4-(1-fluoroethyl)anilino]propanoic acid
CID 115052613

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromo-4-methylanilino)butanoic acid?
The IUPAC name of 4-(2,6-dibromo-4-methylanilino)butanoic acid (CID 43244155) is 4-(2,6-dibromo-4-methylanilino)butanoic acid.
What is the SMILES notation for 4-(2,6-dibromo-4-methylanilino)butanoic acid?
The canonical SMILES for 4-(2,6-dibromo-4-methylanilino)butanoic acid is Cc1cc(Br)c(NCCCC(=O)O)c(Br)c1.
What is the InChIKey of 4-(2,6-dibromo-4-methylanilino)butanoic acid?
The InChIKey is ULFMGUDKAFEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-7-5-8(12)11(9(13)6-7)14-4-2-3-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-(2,6-dibromo-4-methylanilino)butanoic acid?
4-(2,6-dibromo-4-methylanilino)butanoic acid has a molecular weight of 351.04 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromo-4-methylanilino)butanoic acid is sourced from PubChem (CID 43244155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).