2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol

C16H17Br2NO2 — CID 103411618

IUPAC2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
SMILESCOc1cc(NC(C)c2cc(C)ccc2O)c(Br)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-9-4-5-15(20)11(6-9)10(2)19-14-8-16(21-3)13(18)7-12(14)17/h4-8,10,19-20H,1-3H3
InChIKeyOLLVAAWQSLFCOO-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.41
Rot. Bonds4

About 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol

2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol (PubChem CID 103411618) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
PubChem CID103411618
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
SMILESCOc1cc(NC(C)c2cc(C)ccc2O)c(Br)cc1Br
InChIInChI=1S/C16H17Br2NO2/c1-9-4-5-15(20)11(6-9)10(2)19-14-8-16(21-3)13(18)7-12(14)17/h4-8,10,19-20H,1-3H3
InChIKeyOLLVAAWQSLFCOO-UHFFFAOYSA-N
XLogP5.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethoxyanilino)ethyl]-4-methylphenol
CID 43504604
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
CID 103411845
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
5-bromo-2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 63455888
2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43772548
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
CID 82858351
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol (CID 103411618) is 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol is COc1cc(NC(C)c2cc(C)ccc2O)c(Br)cc1Br.
What is the InChIKey of 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol?
The InChIKey is OLLVAAWQSLFCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-9-4-5-15(20)11(6-9)10(2)19-14-8-16(21-3)13(18)7-12(14)17/h4-8,10,19-20H,1-3H3.
What are the key properties of 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol?
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol has a molecular weight of 415.13 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol is sourced from PubChem (CID 103411618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).