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

C15H20N4O — CID 104539224

IUPAC4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2Cc3ccccc3O2)nn1
InChIInChI=1S/C15H20N4O/c16-8-4-3-6-13-10-19(18-17-13)11-14-9-12-5-1-2-7-15(12)20-14/h1-2,5,7,10,14H,3-4,6,8-9,11,16H2
InChIKeyXBVROVDJPXCYQI-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.56
Rot. Bonds6

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

4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine (PubChem CID 104539224) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
PubChem CID104539224
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2Cc3ccccc3O2)nn1
InChIInChI=1S/C15H20N4O/c16-8-4-3-6-13-10-19(18-17-13)11-14-9-12-5-1-2-7-15(12)20-14/h1-2,5,7,10,14H,3-4,6,8-9,11,16H2
InChIKeyXBVROVDJPXCYQI-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.56
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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Related Compounds

4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539127
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]ethanol
CID 81444003
4-[1-[(5-methyloxolan-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 103142980
4-[1-(oxan-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 113424709
3-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220803
3-[1-(oxan-2-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220963
N-[[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66391982
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359620
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine (CID 104539224) is 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CC2Cc3ccccc3O2)nn1.
What is the InChIKey of 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine?
The InChIKey is XBVROVDJPXCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c16-8-4-3-6-13-10-19(18-17-13)11-14-9-12-5-1-2-7-15(12)20-14/h1-2,5,7,10,14H,3-4,6,8-9,11,16H2.
What are the key properties of 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine?
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine has a molecular weight of 272.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).