5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine

C14H16BrN3O2 — CID 62018116

IUPAC5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine
SMILESCC(C)(C)n1cnc(-c2cc(Br)c3c(c2)OCO3)c1N
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)18-6-17-11(13(18)16)8-4-9(15)12-10(5-8)19-7-20-12/h4-6H,7,16H2,1-3H3
InChIKeyHKHDVTGBKCXLPW-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.38
Rot. Bonds1

About 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine

5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine (PubChem CID 62018116) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine.

Molecular Properties

Compound Name5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine
PubChem CID62018116
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine
SMILESCC(C)(C)n1cnc(-c2cc(Br)c3c(c2)OCO3)c1N
InChIInChI=1S/C14H16BrN3O2/c1-14(2,3)18-6-17-11(13(18)16)8-4-9(15)12-10(5-8)19-7-20-12/h4-6H,7,16H2,1-3H3
InChIKeyHKHDVTGBKCXLPW-UHFFFAOYSA-N
XLogP3.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine?
The IUPAC name of 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine (CID 62018116) is 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine.
What is the SMILES notation for 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine?
The canonical SMILES for 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine is CC(C)(C)n1cnc(-c2cc(Br)c3c(c2)OCO3)c1N.
What is the InChIKey of 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine?
The InChIKey is HKHDVTGBKCXLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(2,3)18-6-17-11(13(18)16)8-4-9(15)12-10(5-8)19-7-20-12/h4-6H,7,16H2,1-3H3.
What are the key properties of 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine?
5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine has a molecular weight of 338.21 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-1,3-benzodioxol-5-yl)-3-tert-butylimidazol-4-amine is sourced from PubChem (CID 62018116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).