2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol

C13H12I2N2O — CID 44514239

IUPAC2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol
SMILESOc1c(I)cc(I)cc1CNCc1ccccn1
InChIInChI=1S/C13H12I2N2O/c14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11/h1-6,16,18H,7-8H2
InChIKeyUDFJNMOSBBSXES-UHFFFAOYSA-N
MW466.06 g/mol
LogP3.29
Rot. Bonds4

About 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol

2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol (PubChem CID 44514239) has the molecular formula C13H12I2N2O and a molecular weight of 466.06 g/mol. Its IUPAC name is 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol
PubChem CID44514239
Molecular FormulaC13H12I2N2O
Molecular Weight466.06 g/mol
Exact Mass465.90
IUPAC Name2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol
SMILESOc1c(I)cc(I)cc1CNCc1ccccn1
InChIInChI=1S/C13H12I2N2O/c14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11/h1-6,16,18H,7-8H2
InChIKeyUDFJNMOSBBSXES-UHFFFAOYSA-N
XLogP3.29
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol (CID 44514239) is 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol is Oc1c(I)cc(I)cc1CNCc1ccccn1.
What is the InChIKey of 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol?
The InChIKey is UDFJNMOSBBSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12I2N2O/c14-10-5-9(13(18)12(15)6-10)7-16-8-11-3-1-2-4-17-11/h1-6,16,18H,7-8H2.
What are the key properties of 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol?
2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol has a molecular weight of 466.06 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 44514239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).