2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

C15H15ClINOS — CID 105031429

IUPAC2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)cc2c1OCC2)c1csc(I)c1
InChIInChI=1S/C15H15ClINOS/c1-18-13(11-7-14(17)20-8-11)6-10-5-12(16)4-9-2-3-19-15(9)10/h4-5,7-8,13,18H,2-3,6H2,1H3
InChIKeyMZAYPDNNQPSYAR-UHFFFAOYSA-N
MW419.72 g/mol
LogP4.44
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (PubChem CID 105031429) has the molecular formula C15H15ClINOS and a molecular weight of 419.72 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
PubChem CID105031429
Molecular FormulaC15H15ClINOS
Molecular Weight419.72 g/mol
Exact Mass418.96
IUPAC Name2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)cc2c1OCC2)c1csc(I)c1
InChIInChI=1S/C15H15ClINOS/c1-18-13(11-7-14(17)20-8-11)6-10-5-12(16)4-9-2-3-19-15(9)10/h4-5,7-8,13,18H,2-3,6H2,1H3
InChIKeyMZAYPDNNQPSYAR-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 54.44
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

1-(5-bromothiophen-3-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 105178440
2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 115863017
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 105178376
1-(5-bromofuran-2-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 105031463
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chloro-2-pyridinyl)-N-methylethanamine
CID 103444356
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(2-methylfuran-3-yl)ethanamine
CID 104789934
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
2-(2,3-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 107312247
2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 106867801
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178379
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 104545460
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 105031407

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (CID 105031429) is 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is CNC(Cc1cc(Cl)cc2c1OCC2)c1csc(I)c1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The InChIKey is MZAYPDNNQPSYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINOS/c1-18-13(11-7-14(17)20-8-11)6-10-5-12(16)4-9-2-3-19-15(9)10/h4-5,7-8,13,18H,2-3,6H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine has a molecular weight of 419.72 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 105031429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).