2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol

C26H26BrClN4O3 — CID 162150441

IUPAC2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol
SMILESCOc1cc(Cl)nc(NCc2ccccc2O)c1.Cc1cc(Br)nc(NCc2ccccc2O)c1
InChIInChI=1S/C13H13BrN2O.C13H13ClN2O2/c1-9-6-12(14)16-13(7-9)15-8-10-4-2-3-5-11(10)17;1-18-10-6-12(14)16-13(7-10)15-8-9-4-2-3-5-11(9)17/h2-7,17H,8H2,1H3,(H,15,16);2-7,17H,8H2,1H3,(H,15,16)
InChIKeyZLDFBPGZLXNPHI-UHFFFAOYSA-N
MW557.88 g/mol
LogP6.53
Rot. Bonds7

About 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol

2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol (PubChem CID 162150441) has the molecular formula C26H26BrClN4O3 and a molecular weight of 557.88 g/mol. Its IUPAC name is 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol
PubChem CID162150441
Molecular FormulaC26H26BrClN4O3
Molecular Weight557.88 g/mol
Exact Mass556.09
IUPAC Name2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol
SMILESCOc1cc(Cl)nc(NCc2ccccc2O)c1.Cc1cc(Br)nc(NCc2ccccc2O)c1
InChIInChI=1S/C13H13BrN2O.C13H13ClN2O2/c1-9-6-12(14)16-13(7-9)15-8-10-4-2-3-5-11(10)17;1-18-10-6-12(14)16-13(7-10)15-8-9-4-2-3-5-11(9)17/h2-7,17H,8H2,1H3,(H,15,16);2-7,17H,8H2,1H3,(H,15,16)
InChIKeyZLDFBPGZLXNPHI-UHFFFAOYSA-N
XLogP6.53
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]phenol
CID 53250725
2-[[(6-bromopyrazin-2-yl)amino]methyl]phenol
CID 53250722
2-[[(5-bromo-4-methoxy-2-pyridinyl)amino]methyl]phenol
CID 75470151
2-[[(2-bromo-6-methoxy-4-pyridinyl)amino]methyl]-5-methylphenol;2-[[(2-chloro-6-methoxy-4-pyridinyl)amino]methyl]-4-fluorophenol
CID 158892707
2-[2-[(6-bromo-4-methyl-2-pyridinyl)amino]propan-2-yl]phenol
CID 53251072
[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]phenyl]methanol
CID 90471998
2-[[(4-bromo-6-methoxy-2-pyridinyl)amino]methyl]-6-fluorophenol;2-[[(6-bromo-2-methoxypyrimidin-4-yl)amino]methyl]phenol
CID 157113475
2-chloro-6-[[2-(methoxymethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 106192881
6-bromo-2-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 106192890
6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
CID 103886427
2-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
CID 106539936
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol (CID 162150441) is 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol is COc1cc(Cl)nc(NCc2ccccc2O)c1.Cc1cc(Br)nc(NCc2ccccc2O)c1.
What is the InChIKey of 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol?
The InChIKey is ZLDFBPGZLXNPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O.C13H13ClN2O2/c1-9-6-12(14)16-13(7-9)15-8-10-4-2-3-5-11(10)17;1-18-10-6-12(14)16-13(7-10)15-8-9-4-2-3-5-11(9)17/h2-7,17H,8H2,1H3,(H,15,16);2-7,17H,8H2,1H3,(H,15,16).
What are the key properties of 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol?
2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol has a molecular weight of 557.88 g/mol, XLogP of 6.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-bromo-4-methyl-2-pyridinyl)amino]methyl]phenol;2-[[(6-chloro-4-methoxy-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 162150441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).