2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol

C16H23Br3N4O2 — CID 158817867

IUPAC2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol
SMILESBrc1ccc(Br)nc1.CN(CCO)c1ccc(Br)cn1.CNCCO
InChIInChI=1S/C8H11BrN2O.C5H3Br2N.C3H9NO/c1-11(4-5-12)8-3-2-7(9)6-10-8;6-4-1-2-5(7)8-3-4;1-4-2-3-5/h2-3,6,12H,4-5H2,1H3;1-3H;4-5H,2-3H2,1H3
InChIKeyIVMNIMAQACPZKA-UHFFFAOYSA-N
MW543.10 g/mol
LogP3.08
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol

2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol (PubChem CID 158817867) has the molecular formula C16H23Br3N4O2 and a molecular weight of 543.10 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol
PubChem CID158817867
Molecular FormulaC16H23Br3N4O2
Molecular Weight543.10 g/mol
Exact Mass539.94
IUPAC Name2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol
SMILESBrc1ccc(Br)nc1.CN(CCO)c1ccc(Br)cn1.CNCCO
InChIInChI=1S/C8H11BrN2O.C5H3Br2N.C3H9NO/c1-11(4-5-12)8-3-2-7(9)6-10-8;6-4-1-2-5(7)8-3-4;1-4-2-3-5/h2-3,6,12H,4-5H2,1H3;1-3H;4-5H,2-3H2,1H3
InChIKeyIVMNIMAQACPZKA-UHFFFAOYSA-N
XLogP3.08
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.10
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol (CID 158817867) is 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol is Brc1ccc(Br)nc1.CN(CCO)c1ccc(Br)cn1.CNCCO.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol?
The InChIKey is IVMNIMAQACPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O.C5H3Br2N.C3H9NO/c1-11(4-5-12)8-3-2-7(9)6-10-8;6-4-1-2-5(7)8-3-4;1-4-2-3-5/h2-3,6,12H,4-5H2,1H3;1-3H;4-5H,2-3H2,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol?
2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol has a molecular weight of 543.10 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)-methylamino]ethanol;2,5-dibromopyridine;2-(methylamino)ethanol is sourced from PubChem (CID 158817867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).