1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine

C13H15BrN4O — CID 114420187

IUPAC1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyYSDYSABFMFNGJP-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114420187) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114420187
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,7-8H,2-3,6,15H2,1H3
InChIKeyYSDYSABFMFNGJP-UHFFFAOYSA-N
XLogP2.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
CID 114419624
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419769
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106580568
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazol-4-yl]ethanamine
CID 114419969
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557
3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopropylpropan-1-amine
CID 113403380

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine (CID 114420187) is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2cc(Br)cc3c2OCC3)nn1.
What is the InChIKey of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is YSDYSABFMFNGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,7-8H,2-3,6,15H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 323.19 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).