2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine

C14H12Br2ClNOS — CID 107968958

IUPAC2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
SMILESNC(Cc1cc(Cl)cc2c1OCC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2ClNOS/c15-12-6-10(14(16)20-12)11(18)5-8-4-9(17)3-7-1-2-19-13(7)8/h3-4,6,11H,1-2,5,18H2
InChIKeyNMYMBFYIRUYYHH-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.10
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine

2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine (PubChem CID 107968958) has the molecular formula C14H12Br2ClNOS and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
PubChem CID107968958
Molecular FormulaC14H12Br2ClNOS
Molecular Weight437.58 g/mol
Exact Mass434.87
IUPAC Name2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
SMILESNC(Cc1cc(Cl)cc2c1OCC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2ClNOS/c15-12-6-10(14(16)20-12)11(18)5-8-4-9(17)3-7-1-2-19-13(7)8/h3-4,6,11H,1-2,5,18H2
InChIKeyNMYMBFYIRUYYHH-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105031485
1-(5-bromofuran-2-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanamine
CID 105031502
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2-chloro-3-methylphenyl)ethanamine
CID 105031480
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,3-dimethylphenyl)ethanamine
CID 105031528
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 105031533
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-thiophen-3-ylethanamine
CID 113403542
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2-methyl-3-pyridinyl)ethanamine
CID 105178387
1-(2-bromo-6-fluorophenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanamine
CID 114886812
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethanamine
CID 113403553
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 105178427
1-(5-bromothiophen-3-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 105178440

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine (CID 107968958) is 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine is NC(Cc1cc(Cl)cc2c1OCC2)c1cc(Br)sc1Br.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The InChIKey is NMYMBFYIRUYYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNOS/c15-12-6-10(14(16)20-12)11(18)5-8-4-9(17)3-7-1-2-19-13(7)8/h3-4,6,11H,1-2,5,18H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine has a molecular weight of 437.58 g/mol, XLogP of 5.10, 3 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-(2,5-dibromothiophen-3-yl)ethanamine is sourced from PubChem (CID 107968958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).