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

C12H11BrN2O — CID 951194

IUPAC2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h1-6,8,16H,7H2,(H,14,15)
InChIKeyNXDBWODEYYDQSG-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.16
Rot. Bonds3

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

2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol (PubChem CID 951194) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol
PubChem CID951194
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h1-6,8,16H,7H2,(H,14,15)
InChIKeyNXDBWODEYYDQSG-UHFFFAOYSA-N
XLogP3.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.16
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-[[(5-bromo-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol (CID 951194) is 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol is Oc1ccccc1CNc1ccc(Br)cn1.
What is the InChIKey of 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol?
The InChIKey is NXDBWODEYYDQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h1-6,8,16H,7H2,(H,14,15).
What are the key properties of 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol?
2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol has a molecular weight of 279.14 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 951194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).