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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Related Compounds

5-(2-amino-1-hydroxyethyl)benzene-1,3-diol
CID 12534519
2-amino-1-(4-chloro-3,5-dimethylphenyl)ethanol
CID 84775613
2-amino-1-(2-iodophenyl)ethanol
CID 14059960
1-[3-[(1R)-2-amino-1-hydroxyethyl]-5-hydroxyphenyl]propane-1,2-diol
CID 70004410
2-amino-1-phenylethanol;ethane
CID 91425169
2-amino-1-[4-(1-hydroxyethyl)phenyl]ethanol
CID 117278888
(1R)-2-amino-1-(4-amino-3-bromo-5-chlorophenyl)ethanol
CID 54051332
2-amino-1-(3-bromo-5-ethylphenyl)ethanol
CID 84704335
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
2-amino-1-(3-chloro-4-fluoro-5-methylphenyl)ethanol
CID 84671959
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
6-(2-amino-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one
CID 10421005

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).