2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile

C16H12Br2N2O — CID 107276684

IUPAC2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cc3c2OCC3)cc1Br
InChIInChI=1S/C16H12Br2N2O/c17-13-5-10-3-4-21-16(10)12(6-13)9-20-14-2-1-11(8-19)15(18)7-14/h1-2,5-7,20H,3-4,9H2
InChIKeyYRPLWUOTKANTDE-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile

2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile (PubChem CID 107276684) has the molecular formula C16H12Br2N2O and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
PubChem CID107276684
Molecular FormulaC16H12Br2N2O
Molecular Weight408.09 g/mol
Exact Mass405.93
IUPAC Name2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cc3c2OCC3)cc1Br
InChIInChI=1S/C16H12Br2N2O/c17-13-5-10-3-4-21-16(10)12(6-13)9-20-14-2-1-11(8-19)15(18)7-14/h1-2,5-7,20H,3-4,9H2
InChIKeyYRPLWUOTKANTDE-UHFFFAOYSA-N
XLogP4.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzoic acid
CID 102823323
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133473871
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992
2-bromo-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-4,4-dimethylpentanenitrile
CID 104757981

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile (CID 107276684) is 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc(Br)cc3c2OCC3)cc1Br.
What is the InChIKey of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?
The InChIKey is YRPLWUOTKANTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O/c17-13-5-10-3-4-21-16(10)12(6-13)9-20-14-2-1-11(8-19)15(18)7-14/h1-2,5-7,20H,3-4,9H2.
What are the key properties of 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile?
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile has a molecular weight of 408.09 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile is sourced from PubChem (CID 107276684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).