2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline

C11H15I2NO2 — CID 58495344

IUPAC2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline
SMILESCOCOCC(C)c1cc(N)c(I)cc1I
InChIInChI=1S/C11H15I2NO2/c1-7(5-16-6-15-2)8-3-11(14)10(13)4-9(8)12/h3-4,7H,5-6,14H2,1-2H3
InChIKeyHGUCIUHVMUDJAM-UHFFFAOYSA-N
MW447.05 g/mol
LogP3.20
Rot. Bonds5

About 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline

2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline (PubChem CID 58495344) has the molecular formula C11H15I2NO2 and a molecular weight of 447.05 g/mol. Its IUPAC name is 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline.

Molecular Properties

Compound Name2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline
PubChem CID58495344
Molecular FormulaC11H15I2NO2
Molecular Weight447.05 g/mol
Exact Mass446.92
IUPAC Name2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline
SMILESCOCOCC(C)c1cc(N)c(I)cc1I
InChIInChI=1S/C11H15I2NO2/c1-7(5-16-6-15-2)8-3-11(14)10(13)4-9(8)12/h3-4,7H,5-6,14H2,1-2H3
InChIKeyHGUCIUHVMUDJAM-UHFFFAOYSA-N
XLogP3.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.05
LogP ≤ 53.20
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline?
The IUPAC name of 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline (CID 58495344) is 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline.
What is the SMILES notation for 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline?
The canonical SMILES for 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline is COCOCC(C)c1cc(N)c(I)cc1I.
What is the InChIKey of 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline?
The InChIKey is HGUCIUHVMUDJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15I2NO2/c1-7(5-16-6-15-2)8-3-11(14)10(13)4-9(8)12/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline?
2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline has a molecular weight of 447.05 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-5-[1-(methoxymethoxy)propan-2-yl]aniline is sourced from PubChem (CID 58495344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).