[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine

C16H14INO2 — CID 62485146

IUPAC[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine
SMILESNCc1oc2ccccc2c1COc1cccc(I)c1
InChIInChI=1S/C16H14INO2/c17-11-4-3-5-12(8-11)19-10-14-13-6-1-2-7-15(13)20-16(14)9-18/h1-8H,9-10,18H2
InChIKeyOCOSPKJJVZVLNL-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.08
Rot. Bonds4

About [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine

[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine (PubChem CID 62485146) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine
PubChem CID62485146
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine
SMILESNCc1oc2ccccc2c1COc1cccc(I)c1
InChIInChI=1S/C16H14INO2/c17-11-4-3-5-12(8-11)19-10-14-13-6-1-2-7-15(13)20-16(14)9-18/h1-8H,9-10,18H2
InChIKeyOCOSPKJJVZVLNL-UHFFFAOYSA-N
XLogP4.08
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-iodophenoxy)methyl]-1-benzofuran-3-yl]methanamine
CID 62484970
1-[2-[(3-iodophenoxy)methyl]-1-benzofuran-3-yl]-N-methylmethanamine
CID 62485686
[3-[(3,5-dimethylphenoxy)methyl]-1-benzofuran-2-yl]methanamine
CID 62453771
[3-(pyridin-3-yloxymethyl)-1-benzofuran-2-yl]methanamine
CID 62452295
[2-[(3-methylphenoxy)methyl]-1-benzofuran-3-yl]methanamine
CID 62452377
[3-[(4-methylsulfanylphenoxy)methyl]-1-benzofuran-2-yl]methanamine
CID 63648436
[3-[(2,5-dichlorophenoxy)methyl]-1-benzofuran-2-yl]methanamine
CID 62450219
[3-[(1-propylpyrazol-4-yl)oxymethyl]-1-benzofuran-2-yl]methanamine
CID 116803468
[3-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-yl]methanamine
CID 62485823
[2-(phenoxymethyl)-1-benzofuran-4-yl]methanamine
CID 117172164
[3-(2-butoxyethoxymethyl)-1-benzofuran-2-yl]methanamine
CID 62456387
[3-(octoxymethyl)-1-benzofuran-2-yl]methanamine
CID 62457211

Frequently Asked Questions

What is the IUPAC name of [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine?
The IUPAC name of [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine (CID 62485146) is [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine is NCc1oc2ccccc2c1COc1cccc(I)c1.
What is the InChIKey of [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine?
The InChIKey is OCOSPKJJVZVLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c17-11-4-3-5-12(8-11)19-10-14-13-6-1-2-7-15(13)20-16(14)9-18/h1-8H,9-10,18H2.
What are the key properties of [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine?
[3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine has a molecular weight of 379.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-iodophenoxy)methyl]-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 62485146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).