2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine

C17H25N3O3 — CID 94748968

IUPAC2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine
SMILESCC(C)Cc1nc2cc3c(cc2n1CCOCCN)OCCO3
InChIInChI=1S/C17H25N3O3/c1-12(2)9-17-19-13-10-15-16(23-8-7-22-15)11-14(13)20(17)4-6-21-5-3-18/h10-12H,3-9,18H2,1-2H3
InChIKeyYJDJHSXUHZJJDO-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.98
Rot. Bonds7

About 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine

2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine (PubChem CID 94748968) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine
PubChem CID94748968
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine
SMILESCC(C)Cc1nc2cc3c(cc2n1CCOCCN)OCCO3
InChIInChI=1S/C17H25N3O3/c1-12(2)9-17-19-13-10-15-16(23-8-7-22-15)11-14(13)20(17)4-6-21-5-3-18/h10-12H,3-9,18H2,1-2H3
InChIKeyYJDJHSXUHZJJDO-UHFFFAOYSA-N
XLogP1.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine (CID 94748968) is 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine is CC(C)Cc1nc2cc3c(cc2n1CCOCCN)OCCO3.
What is the InChIKey of 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine?
The InChIKey is YJDJHSXUHZJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(2)9-17-19-13-10-15-16(23-8-7-22-15)11-14(13)20(17)4-6-21-5-3-18/h10-12H,3-9,18H2,1-2H3.
What are the key properties of 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine?
2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine has a molecular weight of 319.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine is sourced from PubChem (CID 94748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).