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

C14H17BrN4O2 — CID 104702290

IUPAC2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNCc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C14H17BrN4O2/c15-12-5-10-1-4-21-14(10)11(6-12)7-16-8-13-9-19(2-3-20)18-17-13/h5-6,9,16,20H,1-4,7-8H2
InChIKeyNOMACKOBPNRCLP-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.26
Rot. Bonds6

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

2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol (PubChem CID 104702290) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol
PubChem CID104702290
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNCc2cc(Br)cc3c2OCC3)nn1
InChIInChI=1S/C14H17BrN4O2/c15-12-5-10-1-4-21-14(10)11(6-12)7-16-8-13-9-19(2-3-20)18-17-13/h5-6,9,16,20H,1-4,7-8H2
InChIKeyNOMACKOBPNRCLP-UHFFFAOYSA-N
XLogP1.26
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol with MolForge

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 104702279
2-[1-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750055
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
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 104702354
2-[4-[(4-bromo-2,6-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66270971
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
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 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol (CID 104702290) is 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol is OCCn1cc(CNCc2cc(Br)cc3c2OCC3)nn1.
What is the InChIKey of 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol?
The InChIKey is NOMACKOBPNRCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c15-12-5-10-1-4-21-14(10)11(6-12)7-16-8-13-9-19(2-3-20)18-17-13/h5-6,9,16,20H,1-4,7-8H2.
What are the key properties of 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol?
2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol has a molecular weight of 353.22 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 104702290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).