N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine

C15H13Br2NOS — CID 105044180

IUPACN-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2ccccc2o1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NOS/c1-2-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3
InChIKeyNTXOEGWIJBUXAG-UHFFFAOYSA-N
MW415.15 g/mol
LogP5.72
Rot. Bonds4

About N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine

N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 105044180) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID105044180
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC NameN-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2ccccc2o1)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NOS/c1-2-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3
InChIKeyNTXOEGWIJBUXAG-UHFFFAOYSA-N
XLogP5.72
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.15
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 105043923
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[1-benzofuran-2-yl-(2,5-dibromophenyl)methyl]ethanamine
CID 105044103
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[1-benzofuran-2-yl-(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114729461
N-[1-benzofuran-2-yl-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 114906570
N-[1-benzofuran-2-yl-(4-bromo-2-chlorophenyl)methyl]ethanamine
CID 105043926
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80533918
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105022095
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 105044180) is N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1cc2ccccc2o1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is NTXOEGWIJBUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c1-2-18-14(13-8-10(16)15(17)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3.
What are the key properties of N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine has a molecular weight of 415.15 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105044180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).