2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol

C19H17I2N3O — CID 155809231

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H17I2N3O/c20-15-9-14(19(25)18(21)10-15)11-24(12-16-5-1-3-7-22-16)13-17-6-2-4-8-23-17/h1-10,25H,11-13H2
InChIKeyFATDIFUUTNCRIU-UHFFFAOYSA-N
MW557.17 g/mol
LogP4.59
Rot. Bonds6

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol (PubChem CID 155809231) has the molecular formula C19H17I2N3O and a molecular weight of 557.17 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol
PubChem CID155809231
Molecular FormulaC19H17I2N3O
Molecular Weight557.17 g/mol
Exact Mass556.95
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H17I2N3O/c20-15-9-14(19(25)18(21)10-15)11-24(12-16-5-1-3-7-22-16)13-17-6-2-4-8-23-17/h1-10,25H,11-13H2
InChIKeyFATDIFUUTNCRIU-UHFFFAOYSA-N
XLogP4.59
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.17
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol (CID 155809231) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol?
The InChIKey is FATDIFUUTNCRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17I2N3O/c20-15-9-14(19(25)18(21)10-15)11-24(12-16-5-1-3-7-22-16)13-17-6-2-4-8-23-17/h1-10,25H,11-13H2.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol has a molecular weight of 557.17 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol is sourced from PubChem (CID 155809231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).