3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol

C12H13N3O2 — CID 64548395

IUPAC3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2NCc1ncc[nH]1
InChIInChI=1S/C12H13N3O2/c16-8-1-2-9-10(7-17-11(9)5-8)15-6-12-13-3-4-14-12/h1-5,10,15-16H,6-7H2,(H,13,14)
InChIKeyWSNHMMWLGUBCQB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.34
Rot. Bonds3

About 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol

3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 64548395) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID64548395
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol
SMILESOc1ccc2c(c1)OCC2NCc1ncc[nH]1
InChIInChI=1S/C12H13N3O2/c16-8-1-2-9-10(7-17-11(9)5-8)15-6-12-13-3-4-14-12/h1-5,10,15-16H,6-7H2,(H,13,14)
InChIKeyWSNHMMWLGUBCQB-UHFFFAOYSA-N
XLogP1.34
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol (CID 64548395) is 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol is Oc1ccc2c(c1)OCC2NCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is WSNHMMWLGUBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-8-1-2-9-10(7-17-11(9)5-8)15-6-12-13-3-4-14-12/h1-5,10,15-16H,6-7H2,(H,13,14).
What are the key properties of 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol?
3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 231.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylmethylamino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 64548395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).