2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline

C13H9BrI3NO — CID 115557500

IUPAC2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline
SMILESNc1cc(COc2c(I)cc(I)cc2I)ccc1Br
InChIInChI=1S/C13H9BrI3NO/c14-9-2-1-7(3-12(9)18)6-19-13-10(16)4-8(15)5-11(13)17/h1-5H,6,18H2
InChIKeyCREIOQKMSKFUGA-UHFFFAOYSA-N
MW655.84 g/mol
LogP5.42
Rot. Bonds3

About 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline

2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline (PubChem CID 115557500) has the molecular formula C13H9BrI3NO and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline
PubChem CID115557500
Molecular FormulaC13H9BrI3NO
Molecular Weight655.84 g/mol
Exact Mass654.70
IUPAC Name2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline
SMILESNc1cc(COc2c(I)cc(I)cc2I)ccc1Br
InChIInChI=1S/C13H9BrI3NO/c14-9-2-1-7(3-12(9)18)6-19-13-10(16)4-8(15)5-11(13)17/h1-5H,6,18H2
InChIKeyCREIOQKMSKFUGA-UHFFFAOYSA-N
XLogP5.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83051603
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
2-bromo-5-[(4-bromophenyl)methoxymethyl]aniline
CID 82827974
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
4-[(2,4,6-triiodophenoxy)methyl]benzohydrazide
CID 63574401
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
CID 115557545
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline (CID 115557500) is 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline is Nc1cc(COc2c(I)cc(I)cc2I)ccc1Br.
What is the InChIKey of 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline?
The InChIKey is CREIOQKMSKFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrI3NO/c14-9-2-1-7(3-12(9)18)6-19-13-10(16)4-8(15)5-11(13)17/h1-5H,6,18H2.
What are the key properties of 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline?
2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline has a molecular weight of 655.84 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,4,6-triiodophenoxy)methyl]aniline is sourced from PubChem (CID 115557500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).