4-[(3-iodophenoxy)methyl]aniline

C13H12INO — CID 43144814

IUPAC4-[(3-iodophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(I)c2)cc1
InChIInChI=1S/C13H12INO/c14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10/h1-8H,9,15H2
InChIKeyQEYVVLOGONUSTR-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.45
Rot. Bonds3

About 4-[(3-iodophenoxy)methyl]aniline

4-[(3-iodophenoxy)methyl]aniline (PubChem CID 43144814) has the molecular formula C13H12INO and a molecular weight of 325.15 g/mol. Its IUPAC name is 4-[(3-iodophenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(3-iodophenoxy)methyl]aniline
PubChem CID43144814
Molecular FormulaC13H12INO
Molecular Weight325.15 g/mol
Exact Mass325.00
IUPAC Name4-[(3-iodophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(I)c2)cc1
InChIInChI=1S/C13H12INO/c14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10/h1-8H,9,15H2
InChIKeyQEYVVLOGONUSTR-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodophenoxy)methyl]aniline?
The IUPAC name of 4-[(3-iodophenoxy)methyl]aniline (CID 43144814) is 4-[(3-iodophenoxy)methyl]aniline.
What is the SMILES notation for 4-[(3-iodophenoxy)methyl]aniline?
The canonical SMILES for 4-[(3-iodophenoxy)methyl]aniline is Nc1ccc(COc2cccc(I)c2)cc1.
What is the InChIKey of 4-[(3-iodophenoxy)methyl]aniline?
The InChIKey is QEYVVLOGONUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO/c14-11-2-1-3-13(8-11)16-9-10-4-6-12(15)7-5-10/h1-8H,9,15H2.
What are the key properties of 4-[(3-iodophenoxy)methyl]aniline?
4-[(3-iodophenoxy)methyl]aniline has a molecular weight of 325.15 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodophenoxy)methyl]aniline is sourced from PubChem (CID 43144814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).