4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol

C14H12Br2ClNO2 — CID 103411754

IUPAC4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
SMILESCOc1cc(NCc2cc(Cl)ccc2O)c(Br)cc1Br
InChIInChI=1S/C14H12Br2ClNO2/c1-20-14-6-12(10(15)5-11(14)16)18-7-8-4-9(17)2-3-13(8)19/h2-6,18-19H,7H2,1H3
InChIKeyQYOVIXZACWZKLR-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.19
Rot. Bonds4

About 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol

4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol (PubChem CID 103411754) has the molecular formula C14H12Br2ClNO2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
PubChem CID103411754
Molecular FormulaC14H12Br2ClNO2
Molecular Weight421.52 g/mol
Exact Mass418.89
IUPAC Name4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
SMILESCOc1cc(NCc2cc(Cl)ccc2O)c(Br)cc1Br
InChIInChI=1S/C14H12Br2ClNO2/c1-20-14-6-12(10(15)5-11(14)16)18-7-8-4-9(17)2-3-13(8)19/h2-6,18-19H,7H2,1H3
InChIKeyQYOVIXZACWZKLR-UHFFFAOYSA-N
XLogP5.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.19
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

2,4-dibromo-N-[(2,3-dichlorophenyl)methyl]-5-methoxyaniline
CID 103412160
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
2,4-dibromo-N-[(2-fluoro-4-methoxyphenyl)methyl]-5-methoxyaniline
CID 103412830
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096
4-chloro-N-(2,4-dibromo-5-methoxyphenyl)-2-hydroxybenzamide
CID 103414724
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol (CID 103411754) is 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol is COc1cc(NCc2cc(Cl)ccc2O)c(Br)cc1Br.
What is the InChIKey of 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol?
The InChIKey is QYOVIXZACWZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2/c1-20-14-6-12(10(15)5-11(14)16)18-7-8-4-9(17)2-3-13(8)19/h2-6,18-19H,7H2,1H3.
What are the key properties of 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol?
4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol has a molecular weight of 421.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol is sourced from PubChem (CID 103411754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).