5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine

C₁₃H₁₄ClN₃O₂ — CID 62019769

About 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine

5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine (PubChem CID 62019769) has the molecular formula C₁₃H₁₄ClN₃O₂ and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine.

Molecular Properties

• Compound Name: 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine
• PubChem CID: 62019769
• Molecular Formula: C₁₃H₁₄ClN₃O₂
• Molecular Weight: 279.73 g/mol
• Exact Mass: 279.08
• IUPAC Name: 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine
• SMILES: CC(C)n1cnc(-c2cc(Cl)c3c(c2)OCO3)c1N
• InChI: InChI=1S/C13H14ClN3O2/c1-7(2)17-5-16-11(13(17)15)8-3-9(14)12-10(4-8)18-6-19-12/h3-5,7H,6,15H2,1-2H3
• InChIKey: VXWHBNYDXJHNNE-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine?

The IUPAC name of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine (CID 62019769) is 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine.

What is the SMILES notation for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine?

The canonical SMILES for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine is CC(C)n1cnc(-c2cc(Cl)c3c(c2)OCO3)c1N.

What is the InChIKey of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine?

The InChIKey is VXWHBNYDXJHNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7(2)17-5-16-11(13(17)15)8-3-9(14)12-10(4-8)18-6-19-12/h3-5,7H,6,15H2,1-2H3.

What are the key properties of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine?

5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine has a molecular weight of 279.73 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine is sourced from PubChem (CID 62019769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62019769 — identifiers, structure, computed properties (public domain)

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