6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine

C13H12BrNO2S — CID 63095837

IUPAC6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine
SMILESNC1COc2cc(OCc3cc(Br)cs3)ccc21
InChIInChI=1S/C13H12BrNO2S/c14-8-3-10(18-7-8)5-16-9-1-2-11-12(15)6-17-13(11)4-9/h1-4,7,12H,5-6,15H2
InChIKeyVHWKFQAJEJOJSO-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.48
Rot. Bonds3

About 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine

6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 63095837) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID63095837
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine
SMILESNC1COc2cc(OCc3cc(Br)cs3)ccc21
InChIInChI=1S/C13H12BrNO2S/c14-8-3-10(18-7-8)5-16-9-1-2-11-12(15)6-17-13(11)4-9/h1-4,7,12H,5-6,15H2
InChIKeyVHWKFQAJEJOJSO-UHFFFAOYSA-N
XLogP3.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine (CID 63095837) is 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine is NC1COc2cc(OCc3cc(Br)cs3)ccc21.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is VHWKFQAJEJOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-8-3-10(18-7-8)5-16-9-1-2-11-12(15)6-17-13(11)4-9/h1-4,7,12H,5-6,15H2.
What are the key properties of 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine?
6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 326.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 63095837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).