4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol

C14H11I4NO2 — CID 3080596

IUPAC4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
SMILESNCCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2
InChIKeyNMRKJTPVKAFIII-UHFFFAOYSA-N
MW732.86 g/mol
LogP5.10
Rot. Bonds4

About 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol

4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol (PubChem CID 3080596) has the molecular formula C14H11I4NO2 and a molecular weight of 732.86 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
PubChem CID3080596
Molecular FormulaC14H11I4NO2
Molecular Weight732.86 g/mol
Exact Mass732.70
IUPAC Name4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
SMILESNCCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2
InChIKeyNMRKJTPVKAFIII-UHFFFAOYSA-N
XLogP5.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol?
The IUPAC name of 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol (CID 3080596) is 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol.
What is the SMILES notation for 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol?
The canonical SMILES for 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol is NCCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol?
The InChIKey is NMRKJTPVKAFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2.
What are the key properties of 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol?
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol has a molecular weight of 732.86 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol is sourced from PubChem (CID 3080596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).