N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

C15H15BrClNOS — CID 104545637

IUPACN-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)cc2c1OCC2)c1sccc1Br
InChIInChI=1S/C15H15BrClNOS/c1-2-18-13(15-12(16)4-6-20-15)11-8-10(17)7-9-3-5-19-14(9)11/h4,6-8,13,18H,2-3,5H2,1H3
InChIKeyGATLQTKAVNZZQJ-UHFFFAOYSA-N
MW372.72 g/mol
LogP4.80
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (PubChem CID 104545637) has the molecular formula C15H15BrClNOS and a molecular weight of 372.72 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
PubChem CID104545637
Molecular FormulaC15H15BrClNOS
Molecular Weight372.72 g/mol
Exact Mass370.97
IUPAC NameN-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)cc2c1OCC2)c1sccc1Br
InChIInChI=1S/C15H15BrClNOS/c1-2-18-13(15-12(16)4-6-20-15)11-8-10(17)7-9-3-5-19-14(9)11/h4,6-8,13,18H,2-3,5H2,1H3
InChIKeyGATLQTKAVNZZQJ-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 104545592
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 104545410
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(furan-3-yl)methyl]ethanamine
CID 104545649
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 104545659
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
N-[(5-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]propan-1-amine
CID 104545690
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-methylpropan-1-amine
CID 113425467
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 43492641

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine (CID 104545637) is N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is CCNC(c1cc(Cl)cc2c1OCC2)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
The InChIKey is GATLQTKAVNZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNOS/c1-2-18-13(15-12(16)4-6-20-15)11-8-10(17)7-9-3-5-19-14(9)11/h4,6-8,13,18H,2-3,5H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine has a molecular weight of 372.72 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine is sourced from PubChem (CID 104545637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).