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

C13H15BrN4O — CID 114419769

IUPAC1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-11-5-9-4-10(14)2-3-13(9)19-11/h2-4,7-8,11H,5-6,15H2,1H3
InChIKeyVZUSPUFTFYHCBM-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.06
Rot. Bonds3

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

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419769) 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-2-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114419769
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-11-5-9-4-10(14)2-3-13(9)19-11/h2-4,7-8,11H,5-6,15H2,1H3
InChIKeyVZUSPUFTFYHCBM-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine (CID 114419769) is 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(CC2Cc3cc(Br)ccc3O2)nn1.
What is the InChIKey of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is VZUSPUFTFYHCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8(15)12-7-18(17-16-12)6-11-5-9-4-10(14)2-3-13(9)19-11/h2-4,7-8,11H,5-6,15H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 323.19 g/mol, XLogP of 2.06, 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-2-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).