2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline

C14H12Br3NO2 — CID 115557562

IUPAC2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
SMILESCOc1cc(Br)c(OCc2ccc(Br)c(N)c2)cc1Br
InChIInChI=1S/C14H12Br3NO2/c1-19-13-5-11(17)14(6-10(13)16)20-7-8-2-3-9(15)12(18)4-8/h2-6H,7,18H2,1H3
InChIKeyDFRSSQPXWVZBLL-UHFFFAOYSA-N
MW465.97 g/mol
LogP5.14
Rot. Bonds4

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

2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline (PubChem CID 115557562) has the molecular formula C14H12Br3NO2 and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
PubChem CID115557562
Molecular FormulaC14H12Br3NO2
Molecular Weight465.97 g/mol
Exact Mass462.84
IUPAC Name2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
SMILESCOc1cc(Br)c(OCc2ccc(Br)c(N)c2)cc1Br
InChIInChI=1S/C14H12Br3NO2/c1-19-13-5-11(17)14(6-10(13)16)20-7-8-2-3-9(15)12(18)4-8/h2-6H,7,18H2,1H3
InChIKeyDFRSSQPXWVZBLL-UHFFFAOYSA-N
XLogP5.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.14
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

5-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyridin-2-amine
CID 79403787
[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]methanamine
CID 79416158
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
CID 79406092
2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
CID 115557545
2-bromo-4-[(4-methoxyphenyl)methoxy]-5-methylaniline
CID 137378485

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline (CID 115557562) is 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline is COc1cc(Br)c(OCc2ccc(Br)c(N)c2)cc1Br.
What is the InChIKey of 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline?
The InChIKey is DFRSSQPXWVZBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO2/c1-19-13-5-11(17)14(6-10(13)16)20-7-8-2-3-9(15)12(18)4-8/h2-6H,7,18H2,1H3.
What are the key properties of 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline?
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline has a molecular weight of 465.97 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline is sourced from PubChem (CID 115557562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).