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

C12H10BrClN2O — CID 103949581

IUPAC4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(Cl)nc1
InChIInChI=1S/C12H10BrClN2O/c13-9-1-3-11(17)8(5-9)6-15-10-2-4-12(14)16-7-10/h1-5,7,15,17H,6H2
InChIKeyLXYDAGTUXCHHGF-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.82
Rot. Bonds3

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

4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol (PubChem CID 103949581) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol
PubChem CID103949581
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(Cl)nc1
InChIInChI=1S/C12H10BrClN2O/c13-9-1-3-11(17)8(5-9)6-15-10-2-4-12(14)16-7-10/h1-5,7,15,17H,6H2
InChIKeyLXYDAGTUXCHHGF-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

2-{[(5-Bromo-2-pyridinyl)amino]methyl}-4-chlorophenol
CID 888841
2,4-dibromo-6-[(Z)-(pyridin-3-ylimino)methyl]phenol
CID 3984426
4-Bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5008754
4-Bromo-2-[(quinolin-3-ylamino)methyl]phenol
CID 929661
Alpha-(3-pyridylamino)-O-cresol
CID 853646
2-[[[6-(4-Chlorophenyl)-3-pyridinyl]amino]methyl]phenol
CID 122182766
4-Bromo-6-({[2-(pyridin-2-yl)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one
CID 136234177
2-((e)-(2-(Pyridin-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenol
CID 137224259
4-Bromo-2-[(4-pyridinylimino)methyl]phenol
CID 872793
4-Bromo-2-{[(pyridin-3-ylmethyl)imino]methyl}phenol
CID 2731272
4-Bromo-2-(pyridin-4-ylmethyliminomethyl)phenol
CID 2731277
2-[(1E)-2-(5-Bromo-2-hydroxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 6246770

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol (CID 103949581) is 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol is Oc1ccc(Br)cc1CNc1ccc(Cl)nc1.
What is the InChIKey of 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
The InChIKey is LXYDAGTUXCHHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-1-3-11(17)8(5-9)6-15-10-2-4-12(14)16-7-10/h1-5,7,15,17H,6H2.
What are the key properties of 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol?
4-bromo-2-[[(6-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 4-bromo-2-[[(6-chloro-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 103949581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).