2-[3-(2,4,6-triiodophenoxy)propoxy]aniline

C15H14I3NO2 — CID 63461018

IUPAC2-[3-(2,4,6-triiodophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C15H14I3NO2/c16-10-8-11(17)15(12(18)9-10)21-7-3-6-20-14-5-2-1-4-13(14)19/h1-2,4-5,8-9H,3,6-7,19H2
InChIKeyZLKHFVRBSCUQLI-UHFFFAOYSA-N
MW620.99 g/mol
LogP4.93
Rot. Bonds6

About 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline

2-[3-(2,4,6-triiodophenoxy)propoxy]aniline (PubChem CID 63461018) has the molecular formula C15H14I3NO2 and a molecular weight of 620.99 g/mol. Its IUPAC name is 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(2,4,6-triiodophenoxy)propoxy]aniline
PubChem CID63461018
Molecular FormulaC15H14I3NO2
Molecular Weight620.99 g/mol
Exact Mass620.82
IUPAC Name2-[3-(2,4,6-triiodophenoxy)propoxy]aniline
SMILESNc1ccccc1OCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C15H14I3NO2/c16-10-8-11(17)15(12(18)9-10)21-7-3-6-20-14-5-2-1-4-13(14)19/h1-2,4-5,8-9H,3,6-7,19H2
InChIKeyZLKHFVRBSCUQLI-UHFFFAOYSA-N
XLogP4.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.99
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
2-(3-chloropropoxy)-1,3,5-triiodobenzene
CID 43128717
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-octoxyaniline
CID 14747235
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2-[3-(3-chlorophenoxy)propoxy]aniline
CID 43365954
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline?
The IUPAC name of 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline (CID 63461018) is 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline.
What is the SMILES notation for 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline?
The canonical SMILES for 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline is Nc1ccccc1OCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline?
The InChIKey is ZLKHFVRBSCUQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14I3NO2/c16-10-8-11(17)15(12(18)9-10)21-7-3-6-20-14-5-2-1-4-13(14)19/h1-2,4-5,8-9H,3,6-7,19H2.
What are the key properties of 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline?
2-[3-(2,4,6-triiodophenoxy)propoxy]aniline has a molecular weight of 620.99 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,6-triiodophenoxy)propoxy]aniline is sourced from PubChem (CID 63461018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).