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

C13H14ClN3O2 — CID 62019769

IUPAC5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine
SMILESCC(C)n1cnc(-c2cc(Cl)c3c(c2)OCO3)c1N
InChIInChI=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
InChIKeyVXWHBNYDXJHNNE-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.10
Rot. Bonds2

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 Name5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine
PubChem CID62019769
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-(7-chloro-1,3-benzodioxol-5-yl)-3-propan-2-ylimidazol-4-amine
SMILESCC(C)n1cnc(-c2cc(Cl)c3c(c2)OCO3)c1N
InChIInChI=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
InChIKeyVXWHBNYDXJHNNE-UHFFFAOYSA-N
XLogP3.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).