2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol

C15H15Br2NO2 — CID 43683000

IUPAC2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1
InChIInChI=1S/C15H15Br2NO2/c1-9(12-5-4-11(20-2)8-15(12)19)18-14-6-3-10(16)7-13(14)17/h3-9,18-19H,1-2H3
InChIKeyGLXYUBWZEJEFRE-UHFFFAOYSA-N
MW401.10 g/mol
LogP5.10
Rot. Bonds4

About 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol

2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol (PubChem CID 43683000) has the molecular formula C15H15Br2NO2 and a molecular weight of 401.10 g/mol. Its IUPAC name is 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
PubChem CID43683000
Molecular FormulaC15H15Br2NO2
Molecular Weight401.10 g/mol
Exact Mass398.95
IUPAC Name2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1
InChIInChI=1S/C15H15Br2NO2/c1-9(12-5-4-11(20-2)8-15(12)19)18-14-6-3-10(16)7-13(14)17/h3-9,18-19H,1-2H3
InChIKeyGLXYUBWZEJEFRE-UHFFFAOYSA-N
XLogP5.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.10
LogP ≤ 55.10
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-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
2-[1-(2-chloro-4-iodoanilino)ethyl]-5-methoxyphenol
CID 43733549
2-[1-(2,5-dimethylanilino)ethyl]-5-methoxyphenol
CID 43201643
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
2-[1-(2,3-difluoroanilino)ethyl]-5-methoxyphenol
CID 61076797
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
CID 104726376
2-[(2,4-dibromoanilino)methyl]-5-methoxyphenol
CID 61263805
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
2-[1-(4-bromo-2,5-difluoroanilino)ethyl]-4-methoxyphenol
CID 107609953
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol (CID 43683000) is 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol is COc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1.
What is the InChIKey of 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol?
The InChIKey is GLXYUBWZEJEFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2/c1-9(12-5-4-11(20-2)8-15(12)19)18-14-6-3-10(16)7-13(14)17/h3-9,18-19H,1-2H3.
What are the key properties of 2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol?
2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol has a molecular weight of 401.10 g/mol, XLogP of 5.10, 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-dibromoanilino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 43683000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).