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

C15H19BrN4O — CID 104539127

IUPAC4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C15H19BrN4O/c16-12-4-5-15-11(7-12)8-14(21-15)10-20-9-13(18-19-20)3-1-2-6-17/h4-5,7,9,14H,1-3,6,8,10,17H2
InChIKeyLDCONOMKPQJQQF-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.33
Rot. Bonds6

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

4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539127) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539127
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2Cc3cc(Br)ccc3O2)nn1
InChIInChI=1S/C15H19BrN4O/c16-12-4-5-15-11(7-12)8-14(21-15)10-20-9-13(18-19-20)3-1-2-6-17/h4-5,7,9,14H,1-3,6,8,10,17H2
InChIKeyLDCONOMKPQJQQF-UHFFFAOYSA-N
XLogP2.33
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine (CID 104539127) is 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine is NCCCCc1cn(CC2Cc3cc(Br)ccc3O2)nn1.
What is the InChIKey of 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is LDCONOMKPQJQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c16-12-4-5-15-11(7-12)8-14(21-15)10-20-9-13(18-19-20)3-1-2-6-17/h4-5,7,9,14H,1-3,6,8,10,17H2.
What are the key properties of 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 351.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).