5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine

C15H18BrN3O2 — CID 62018505

IUPAC5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine
SMILESCC(C)Cn1cnc(-c2cc(Br)c3c(c2)OCCO3)c1N
InChIInChI=1S/C15H18BrN3O2/c1-9(2)7-19-8-18-13(15(19)17)10-5-11(16)14-12(6-10)20-3-4-21-14/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyTXHOPSNIVGWLTN-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.32
Rot. Bonds3

About 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine

5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine (PubChem CID 62018505) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine.

Molecular Properties

Compound Name5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine
PubChem CID62018505
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine
SMILESCC(C)Cn1cnc(-c2cc(Br)c3c(c2)OCCO3)c1N
InChIInChI=1S/C15H18BrN3O2/c1-9(2)7-19-8-18-13(15(19)17)10-5-11(16)14-12(6-10)20-3-4-21-14/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyTXHOPSNIVGWLTN-UHFFFAOYSA-N
XLogP3.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine?
The IUPAC name of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine (CID 62018505) is 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine.
What is the SMILES notation for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine?
The canonical SMILES for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine is CC(C)Cn1cnc(-c2cc(Br)c3c(c2)OCCO3)c1N.
What is the InChIKey of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine?
The InChIKey is TXHOPSNIVGWLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-9(2)7-19-8-18-13(15(19)17)10-5-11(16)14-12(6-10)20-3-4-21-14/h5-6,8-9H,3-4,7,17H2,1-2H3.
What are the key properties of 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine?
5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine has a molecular weight of 352.23 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2-methylpropyl)imidazol-4-amine is sourced from PubChem (CID 62018505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).