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

C15H21N3O2 — CID 82025029

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

1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine (PubChem CID 82025029) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine.

Molecular Properties

• Compound Name: 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine
• PubChem CID: 82025029
• Molecular Formula: C15H21N3O2
• Molecular Weight: 275.35 g/mol
• Exact Mass: 275.16
• IUPAC Name: 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine
• SMILES: CC(C)Cn1c(C(C)N)nc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C15H21N3O2/c1-9(2)8-18-12-7-14-13(19-4-5-20-14)6-11(12)17-15(18)10(3)16/h6-7,9-10H,4-5,8,16H2,1-3H3
• InChIKey: IAHWAIVWZXMCHW-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.35
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine (CID 82025029) is 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine.

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

The canonical SMILES for 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine is CC(C)Cn1c(C(C)N)nc2cc3c(cc21)OCCO3.

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

The InChIKey is IAHWAIVWZXMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9(2)8-18-12-7-14-13(19-4-5-20-14)6-11(12)17-15(18)10(3)16/h6-7,9-10H,4-5,8,16H2,1-3H3.

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

1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine has a molecular weight of 275.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 82025029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).