2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine

C12H15N3O3 — CID 79457371

IUPAC2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine
SMILESNCCOCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H15N3O3/c13-1-2-16-7-12-14-8-5-10-11(6-9(8)15-12)18-4-3-17-10/h5-6H,1-4,7,13H2,(H,14,15)
InChIKeyXEMJPOUCQGOHLI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds4

About 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine

2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine (PubChem CID 79457371) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine.

Molecular Properties

Compound Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine
PubChem CID79457371
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine
SMILESNCCOCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H15N3O3/c13-1-2-16-7-12-14-8-5-10-11(6-9(8)15-12)18-4-3-17-10/h5-6H,1-4,7,13H2,(H,14,15)
InChIKeyXEMJPOUCQGOHLI-UHFFFAOYSA-N
XLogP0.81
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
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 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine?
The IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine (CID 79457371) is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine.
What is the SMILES notation for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine?
The canonical SMILES for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine is NCCOCc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine?
The InChIKey is XEMJPOUCQGOHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-1-2-16-7-12-14-8-5-10-11(6-9(8)15-12)18-4-3-17-10/h5-6H,1-4,7,13H2,(H,14,15).
What are the key properties of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine?
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine has a molecular weight of 249.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine is sourced from PubChem (CID 79457371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).