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

C13H16N4O — CID 105359620

IUPAC1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2Cc3ccccc3O2)n1
InChIInChI=1S/C13H16N4O/c1-9(14)13-15-8-17(16-13)7-11-6-10-4-2-3-5-12(10)18-11/h2-5,8-9,11H,6-7,14H2,1H3
InChIKeyIQTVIIHKLXQSIN-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.30
Rot. Bonds3

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

1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359620) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359620
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2Cc3ccccc3O2)n1
InChIInChI=1S/C13H16N4O/c1-9(14)13-15-8-17(16-13)7-11-6-10-4-2-3-5-12(10)18-11/h2-5,8-9,11H,6-7,14H2,1H3
InChIKeyIQTVIIHKLXQSIN-UHFFFAOYSA-N
XLogP1.30
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]ethanol
CID 81444003
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)imidazol-2-amine
CID 106569539
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrol-3-yl]propan-2-amine
CID 66399277
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224
2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 66347219
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
4-(2,3-dihydro-1-benzofuran-2-ylmethyl)morpholine-2,6-dione
CID 63777403
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79104785
2-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)imidazol-4-yl]-N-methylethanamine
CID 79984925
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylimidazol-2-amine
CID 106569578
5-(1-aminoethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106960297

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine (CID 105359620) is 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CC2Cc3ccccc3O2)n1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is IQTVIIHKLXQSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(14)13-15-8-17(16-13)7-11-6-10-4-2-3-5-12(10)18-11/h2-5,8-9,11H,6-7,14H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 244.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).