1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine

C13H15BrN4O — CID 104702279

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C13H15BrN4O/c1-18-8-12(16-17-18)7-15-6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyOPYYDUQVENXTTE-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.80
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine (PubChem CID 104702279) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
PubChem CID104702279
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C13H15BrN4O/c1-18-8-12(16-17-18)7-15-6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyOPYYDUQVENXTTE-UHFFFAOYSA-N
XLogP1.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol
CID 104702290
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 104702402
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 104757989
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 104702359
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 104702251

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine (CID 104702279) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine is Cn1cc(CNCc2cc(Br)cc3c2OCC3)nn1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The InChIKey is OPYYDUQVENXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-18-8-12(16-17-18)7-15-6-10-5-11(14)4-9-2-3-19-13(9)10/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine has a molecular weight of 323.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 104702279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).