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

C12H10BrClN2O — CID 61390833

IUPAC2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cccnc1Cl
InChIInChI=1S/C12H10BrClN2O/c13-9-4-1-3-8(11(9)17)7-16-10-5-2-6-15-12(10)14/h1-6,16-17H,7H2
InChIKeyMLPYFUOZHNLMAO-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.82
Rot. Bonds3

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

2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol (PubChem CID 61390833) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
PubChem CID61390833
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1c(Br)cccc1CNc1cccnc1Cl
InChIInChI=1S/C12H10BrClN2O/c13-9-4-1-3-8(11(9)17)7-16-10-5-2-6-15-12(10)14/h1-6,16-17H,7H2
InChIKeyMLPYFUOZHNLMAO-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'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 61319295
2-bromo-6-[[(4-chloro-3-pyridinyl)amino]methyl]phenol
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2-chloro-6-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
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CID 104599949
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloropyridin-3-amine
CID 43689958
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
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2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]pyridin-3-amine
CID 62086085
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
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CID 61390242

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol (CID 61390833) is 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol is Oc1c(Br)cccc1CNc1cccnc1Cl.
What is the InChIKey of 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol?
The InChIKey is MLPYFUOZHNLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-4-1-3-8(11(9)17)7-16-10-5-2-6-15-12(10)14/h1-6,16-17H,7H2.
What are the key properties of 2-bromo-6-[[(2-chloro-3-pyridinyl)amino]methyl]phenol?
2-bromo-6-[[(2-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-[[(2-chloro-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 61390833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).