4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline

C13H10Br3NO2 — CID 79415483

IUPAC4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
SMILESCOc1cc(Br)c(Oc2cc(Br)ccc2N)cc1Br
InChIInChI=1S/C13H10Br3NO2/c1-18-11-5-9(16)12(6-8(11)15)19-13-4-7(14)2-3-10(13)17/h2-6H,17H2,1H3
InChIKeyGCPXUAKDLJRXKP-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.36
Rot. Bonds3

About 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline

4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline (PubChem CID 79415483) has the molecular formula C13H10Br3NO2 and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
PubChem CID79415483
Molecular FormulaC13H10Br3NO2
Molecular Weight451.94 g/mol
Exact Mass448.83
IUPAC Name4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
SMILESCOc1cc(Br)c(Oc2cc(Br)ccc2N)cc1Br
InChIInChI=1S/C13H10Br3NO2/c1-18-11-5-9(16)12(6-8(11)15)19-13-4-7(14)2-3-10(13)17/h2-6H,17H2,1H3
InChIKeyGCPXUAKDLJRXKP-UHFFFAOYSA-N
XLogP5.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
4-bromo-2-(2-bromo-4-fluorophenoxy)aniline
CID 65342586
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
CID 79416403
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479
4-(4-bromophenoxy)-2-methoxyaniline
CID 55234373
4-(6-bromonaphthalen-2-yl)oxy-2-methoxyaniline
CID 63675945
1,4-dibromo-2-(2,5-dibromophenoxy)benzene
CID 19792406
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 104613341
4-bromo-2-(4-chloro-2-methylphenoxy)aniline
CID 65342319
4-bromo-2-(methoxymethoxy)aniline
CID 167459517
4-bromo-2-(2,3,6-trimethylphenoxy)aniline
CID 65342539

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline?
The IUPAC name of 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline (CID 79415483) is 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline.
What is the SMILES notation for 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline?
The canonical SMILES for 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline is COc1cc(Br)c(Oc2cc(Br)ccc2N)cc1Br.
What is the InChIKey of 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline?
The InChIKey is GCPXUAKDLJRXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3NO2/c1-18-11-5-9(16)12(6-8(11)15)19-13-4-7(14)2-3-10(13)17/h2-6H,17H2,1H3.
What are the key properties of 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline?
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline has a molecular weight of 451.94 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline is sourced from PubChem (CID 79415483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).