2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol

C13H13BrN2O2 — CID 661571

IUPAC2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(Br)cn2)c1O
InChIInChI=1S/C13H13BrN2O2/c1-18-11-4-2-3-9(13(11)17)7-15-12-6-5-10(14)8-16-12/h2-6,8,17H,7H2,1H3,(H,15,16)
InChIKeyMBFLQGFNMKURDL-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.17
Rot. Bonds4

About 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol

2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol (PubChem CID 661571) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
PubChem CID661571
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(Br)cn2)c1O
InChIInChI=1S/C13H13BrN2O2/c1-18-11-4-2-3-9(13(11)17)7-15-12-6-5-10(14)8-16-12/h2-6,8,17H,7H2,1H3,(H,15,16)
InChIKeyMBFLQGFNMKURDL-UHFFFAOYSA-N
XLogP3.17
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol (CID 661571) is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol is COc1cccc(CNc2ccc(Br)cn2)c1O.
What is the InChIKey of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol?
The InChIKey is MBFLQGFNMKURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-11-4-2-3-9(13(11)17)7-15-12-6-5-10(14)8-16-12/h2-6,8,17H,7H2,1H3,(H,15,16).
What are the key properties of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol?
2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol has a molecular weight of 309.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 661571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).