2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol

C13H12BrClN2O — CID 2947289

IUPAC2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol
SMILESCC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O
InChIInChI=1S/C13H12BrClN2O/c1-8(11-6-10(15)3-4-12(11)18)17-13-5-2-9(14)7-16-13/h2-8,18H,1H3,(H,16,17)
InChIKeyDMNOHUCRAOCAAX-UHFFFAOYSA-N
MW327.61 g/mol
LogP4.38
Rot. Bonds3

About 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol

2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol (PubChem CID 2947289) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol
PubChem CID2947289
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol
SMILESCC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O
InChIInChI=1S/C13H12BrClN2O/c1-8(11-6-10(15)3-4-12(11)18)17-13-5-2-9(14)7-16-13/h2-8,18H,1H3,(H,16,17)
InChIKeyDMNOHUCRAOCAAX-UHFFFAOYSA-N
XLogP4.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 54.38
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-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol?
The IUPAC name of 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol (CID 2947289) is 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol.
What is the SMILES notation for 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol?
The canonical SMILES for 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol is CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol?
The InChIKey is DMNOHUCRAOCAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-8(11-6-10(15)3-4-12(11)18)17-13-5-2-9(14)7-16-13/h2-8,18H,1H3,(H,16,17).
What are the key properties of 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol?
2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol has a molecular weight of 327.61 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol is sourced from PubChem (CID 2947289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).