1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C16H16BrNOS — CID 62055857

IUPAC1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cc3cc(Br)ccc3o2)s1
InChIInChI=1S/C16H16BrNOS/c1-10-3-5-14(20-10)9-18-11(2)16-8-12-7-13(17)4-6-15(12)19-16/h3-8,11,18H,9H2,1-2H3
InChIKeyYJSMVMLHLCAJNH-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.42
Rot. Bonds4

About 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 62055857) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID62055857
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cc3cc(Br)ccc3o2)s1
InChIInChI=1S/C16H16BrNOS/c1-10-3-5-14(20-10)9-18-11(2)16-8-12-7-13(17)4-6-15(12)19-16/h3-8,11,18H,9H2,1-2H3
InChIKeyYJSMVMLHLCAJNH-UHFFFAOYSA-N
XLogP5.42
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663960
1-(5-bromo-1-benzofuran-2-yl)-N-(cyclohexylmethyl)ethanamine
CID 43371437
1-(5-bromo-1-benzofuran-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 103922096
3-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methylpropan-1-ol
CID 65036942
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
1-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43104320
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
CID 79538274
1-(1-benzofuran-2-yl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]ethanamine
CID 102833052
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-4-methylpentan-2-amine
CID 43371885
1-(5-bromo-1-benzofuran-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 103082635
1-[1-(5-bromo-1-benzofuran-2-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 103921443
5-bromo-2-(1-bromoethyl)-1-benzofuran
CID 43141444

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 62055857) is 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNC(C)c2cc3cc(Br)ccc3o2)s1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is YJSMVMLHLCAJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-3-5-14(20-10)9-18-11(2)16-8-12-7-13(17)4-6-15(12)19-16/h3-8,11,18H,9H2,1-2H3.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 350.28 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).