2-amino-1-(3,4,5-triiodophenyl)ethanol

C8H8I3NO — CID 18627989

IUPAC2-amino-1-(3,4,5-triiodophenyl)ethanol
SMILESNCC(O)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C8H8I3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H,3,12H2
InChIKeyKTUSXDKSXRLKGK-UHFFFAOYSA-N
MW514.87 g/mol
LogP2.49
Rot. Bonds2

About 2-amino-1-(3,4,5-triiodophenyl)ethanol

2-amino-1-(3,4,5-triiodophenyl)ethanol (PubChem CID 18627989) has the molecular formula C8H8I3NO and a molecular weight of 514.87 g/mol. Its IUPAC name is 2-amino-1-(3,4,5-triiodophenyl)ethanol.

Molecular Properties

Compound Name2-amino-1-(3,4,5-triiodophenyl)ethanol
PubChem CID18627989
Molecular FormulaC8H8I3NO
Molecular Weight514.87 g/mol
Exact Mass514.77
IUPAC Name2-amino-1-(3,4,5-triiodophenyl)ethanol
SMILESNCC(O)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C8H8I3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H,3,12H2
InChIKeyKTUSXDKSXRLKGK-UHFFFAOYSA-N
XLogP2.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.87
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4,5-triiodophenyl)ethanol?
The IUPAC name of 2-amino-1-(3,4,5-triiodophenyl)ethanol (CID 18627989) is 2-amino-1-(3,4,5-triiodophenyl)ethanol.
What is the SMILES notation for 2-amino-1-(3,4,5-triiodophenyl)ethanol?
The canonical SMILES for 2-amino-1-(3,4,5-triiodophenyl)ethanol is NCC(O)c1cc(I)c(I)c(I)c1.
What is the InChIKey of 2-amino-1-(3,4,5-triiodophenyl)ethanol?
The InChIKey is KTUSXDKSXRLKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8I3NO/c9-5-1-4(7(13)3-12)2-6(10)8(5)11/h1-2,7,13H,3,12H2.
What are the key properties of 2-amino-1-(3,4,5-triiodophenyl)ethanol?
2-amino-1-(3,4,5-triiodophenyl)ethanol has a molecular weight of 514.87 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4,5-triiodophenyl)ethanol is sourced from PubChem (CID 18627989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).