4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol

C13H13BrN2O — CID 670660

IUPAC4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1ccc(NCc2cc(Br)ccc2O)nc1
InChIInChI=1S/C13H13BrN2O/c1-9-2-5-13(15-7-9)16-8-10-6-11(14)3-4-12(10)17/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyHAWKCEGJJOBGMS-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.47
Rot. Bonds3

About 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol

4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol (PubChem CID 670660) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol
PubChem CID670660
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol
SMILESCc1ccc(NCc2cc(Br)ccc2O)nc1
InChIInChI=1S/C13H13BrN2O/c1-9-2-5-13(15-7-9)16-8-10-6-11(14)3-4-12(10)17/h2-7,17H,8H2,1H3,(H,15,16)
InChIKeyHAWKCEGJJOBGMS-UHFFFAOYSA-N
XLogP3.47
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.47
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 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol (CID 670660) is 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol is Cc1ccc(NCc2cc(Br)ccc2O)nc1.
What is the InChIKey of 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol?
The InChIKey is HAWKCEGJJOBGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9-2-5-13(15-7-9)16-8-10-6-11(14)3-4-12(10)17/h2-7,17H,8H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol?
4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol has a molecular weight of 293.16 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-methyl-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 670660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).