N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine

C15H13ClINOS — CID 105045870

IUPACN-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H13ClINOS/c1-2-18-15(10-7-14(17)20-8-10)13-6-9-5-11(16)3-4-12(9)19-13/h3-8,15,18H,2H2,1H3
InChIKeyAKBJRJGBBZPNOX-UHFFFAOYSA-N
MW417.70 g/mol
LogP5.45
Rot. Bonds4

About N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 105045870) has the molecular formula C15H13ClINOS and a molecular weight of 417.70 g/mol. Its IUPAC name is N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID105045870
Molecular FormulaC15H13ClINOS
Molecular Weight417.70 g/mol
Exact Mass416.95
IUPAC NameN-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H13ClINOS/c1-2-18-15(10-7-14(17)20-8-10)13-6-9-5-11(16)3-4-12(9)19-13/h3-8,15,18H,2H2,1H3
InChIKeyAKBJRJGBBZPNOX-UHFFFAOYSA-N
XLogP5.45
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 55.45
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

N-[(5-chloro-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 105045861
N-[(5-chloro-1-benzofuran-2-yl)-(3-methylfuran-2-yl)methyl]ethanamine
CID 114730985
N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 105185621
N-[(5-chloro-1-benzofuran-2-yl)-pyridin-2-ylmethyl]ethanamine
CID 114727710
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-2-methylsulfanylethanamine
CID 114728420
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
2-(2,5-dichlorophenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 115863174
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
1-(5-chloro-1-benzofuran-2-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105045730

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 105045870) is N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is AKBJRJGBBZPNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClINOS/c1-2-18-15(10-7-14(17)20-8-10)13-6-9-5-11(16)3-4-12(9)19-13/h3-8,15,18H,2H2,1H3.
What are the key properties of N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 417.70 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).