3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol

C14H19N3O4 — CID 82025032

About 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol

3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol (PubChem CID 82025032) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol
• PubChem CID: 82025032
• Molecular Formula: C14H19N3O4
• Molecular Weight: 293.32 g/mol
• Exact Mass: 293.14
• IUPAC Name: 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol
• SMILES: CC(N)c1nc2cc3c(cc2n1CC(O)CO)OCCO3
• InChI: InChI=1S/C14H19N3O4/c1-8(15)14-16-10-4-12-13(21-3-2-20-12)5-11(10)17(14)6-9(19)7-18/h4-5,8-9,18-19H,2-3,6-7,15H2,1H3
• InChIKey: MJSCUOSUKVONEJ-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.32
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol?

The IUPAC name of 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol (CID 82025032) is 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol.

What is the SMILES notation for 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol?

The canonical SMILES for 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol is CC(N)c1nc2cc3c(cc2n1CC(O)CO)OCCO3.

What is the InChIKey of 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol?

The InChIKey is MJSCUOSUKVONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(15)14-16-10-4-12-13(21-3-2-20-12)5-11(10)17(14)6-9(19)7-18/h4-5,8-9,18-19H,2-3,6-7,15H2,1H3.

What are the key properties of 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol?

3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol has a molecular weight of 293.32 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol is sourced from PubChem (CID 82025032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).