2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol

C12H9BrCl2N2O — CID 114050301

IUPAC2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cnc(Cl)c(Br)c1
InChIInChI=1S/C12H9BrCl2N2O/c13-10-4-9(6-17-12(10)15)16-5-7-3-8(14)1-2-11(7)18/h1-4,6,16,18H,5H2
InChIKeyLHDPELUUHLLWMK-UHFFFAOYSA-N
MW348.03 g/mol
LogP4.47
Rot. Bonds3

About 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol

2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol (PubChem CID 114050301) has the molecular formula C12H9BrCl2N2O and a molecular weight of 348.03 g/mol. Its IUPAC name is 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol
PubChem CID114050301
Molecular FormulaC12H9BrCl2N2O
Molecular Weight348.03 g/mol
Exact Mass345.93
IUPAC Name2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cnc(Cl)c(Br)c1
InChIInChI=1S/C12H9BrCl2N2O/c13-10-4-9(6-17-12(10)15)16-5-7-3-8(14)1-2-11(7)18/h1-4,6,16,18H,5H2
InChIKeyLHDPELUUHLLWMK-UHFFFAOYSA-N
XLogP4.47
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(thiophen-3-ylamino)methyl]phenol
CID 66351861
4-chloro-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol
CID 83306457
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
5-bromo-6-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyridin-3-amine
CID 103930561
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzamide
CID 75446192
2-[[(5-bromo-2-chloro-3-pyridinyl)amino]methyl]-4-fluorophenol
CID 114051995
4-chloro-2-[(pyridin-2-ylamino)methyl]phenol
CID 890711
2-[[(6-bromo-5-methyl-3-pyridinyl)amino]methyl]-4-methylphenol
CID 113379903
5-bromo-6-chloro-N-[(5-methylfuran-2-yl)methyl]pyridin-3-amine
CID 103930537
4-chloro-2-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol
CID 29031159
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
2-[[(6-bromo-3-pyridinyl)amino]methyl]-4-methylphenol
CID 103934339

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol (CID 114050301) is 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNc1cnc(Cl)c(Br)c1.
What is the InChIKey of 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol?
The InChIKey is LHDPELUUHLLWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O/c13-10-4-9(6-17-12(10)15)16-5-7-3-8(14)1-2-11(7)18/h1-4,6,16,18H,5H2.
What are the key properties of 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol?
2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol has a molecular weight of 348.03 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]-4-chlorophenol is sourced from PubChem (CID 114050301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).