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

C12H10BrClN2O — CID 83165585

IUPAC2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cnccc1Cl
InChIInChI=1S/C12H10BrClN2O/c13-9-3-1-2-8(12(9)17)6-16-11-7-15-5-4-10(11)14/h1-5,7,16-17H,6H2
InChIKeyVESUYXBRLTWXLZ-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.82
Rot. Bonds3

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

2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol (PubChem CID 83165585) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol
PubChem CID83165585
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cnccc1Cl
InChIInChI=1S/C12H10BrClN2O/c13-9-3-1-2-8(12(9)17)6-16-11-7-15-5-4-10(11)14/h1-5,7,16-17H,6H2
InChIKeyVESUYXBRLTWXLZ-UHFFFAOYSA-N
XLogP3.82
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol (CID 83165585) is 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol is Oc1c(Br)cccc1CNc1cnccc1Cl.
What is the InChIKey of 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol?
The InChIKey is VESUYXBRLTWXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-3-1-2-8(12(9)17)6-16-11-7-15-5-4-10(11)14/h1-5,7,16-17H,6H2.
What are the key properties of 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol?
2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol has a molecular weight of 313.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 83165585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).