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

C16H22N4O — CID 104539389

IUPAC4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1ccc2c(c1)CC(Cn1cc(CCCCN)nn1)O2
InChIInChI=1S/C16H22N4O/c1-12-5-6-16-13(8-12)9-15(21-16)11-20-10-14(18-19-20)4-2-3-7-17/h5-6,8,10,15H,2-4,7,9,11,17H2,1H3
InChIKeyUOGJRJRRCAHLIC-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.87
Rot. Bonds6

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

4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539389) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539389
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1ccc2c(c1)CC(Cn1cc(CCCCN)nn1)O2
InChIInChI=1S/C16H22N4O/c1-12-5-6-16-13(8-12)9-15(21-16)11-20-10-14(18-19-20)4-2-3-7-17/h5-6,8,10,15H,2-4,7,9,11,17H2,1H3
InChIKeyUOGJRJRRCAHLIC-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.87
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-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine (CID 104539389) is 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine is Cc1ccc2c(c1)CC(Cn1cc(CCCCN)nn1)O2.
What is the InChIKey of 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is UOGJRJRRCAHLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-5-6-16-13(8-12)9-15(21-16)11-20-10-14(18-19-20)4-2-3-7-17/h5-6,8,10,15H,2-4,7,9,11,17H2,1H3.
What are the key properties of 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 286.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).