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

C14H18N4O — CID 116641797

IUPAC2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCc1ccc2c(c1)CC(Cn1cc(CCN)nn1)O2
InChIInChI=1S/C14H18N4O/c1-10-2-3-14-11(6-10)7-13(19-14)9-18-8-12(4-5-15)16-17-18/h2-3,6,8,13H,4-5,7,9,15H2,1H3
InChIKeyOBNWJPDIPPCNJV-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.09
Rot. Bonds4

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

2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 116641797) has the molecular formula C14H18N4O and a molecular weight of 258.33 g/mol. Its IUPAC name is 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
PubChem CID116641797
Molecular FormulaC14H18N4O
Molecular Weight258.33 g/mol
Exact Mass258.15
IUPAC Name2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCc1ccc2c(c1)CC(Cn1cc(CCN)nn1)O2
InChIInChI=1S/C14H18N4O/c1-10-2-3-14-11(6-10)7-13(19-14)9-18-8-12(4-5-15)16-17-18/h2-3,6,8,13H,4-5,7,9,15H2,1H3
InChIKeyOBNWJPDIPPCNJV-UHFFFAOYSA-N
XLogP1.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine (CID 116641797) is 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine is Cc1ccc2c(c1)CC(Cn1cc(CCN)nn1)O2.
What is the InChIKey of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is OBNWJPDIPPCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-2-3-14-11(6-10)7-13(19-14)9-18-8-12(4-5-15)16-17-18/h2-3,6,8,13H,4-5,7,9,15H2,1H3.
What are the key properties of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine?
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 258.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 116641797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).