2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine

C13H14BrN3O2 — CID 84605815

IUPAC2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
SMILESCn1c(CCN)nc(-c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C13H14BrN3O2/c1-17-11(4-5-15)16-12(13(17)14)8-2-3-9-10(6-8)19-7-18-9/h2-3,6H,4-5,7,15H2,1H3
InChIKeyKHCHGTBCMHFKCO-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine

2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine (PubChem CID 84605815) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
PubChem CID84605815
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
SMILESCn1c(CCN)nc(-c2ccc3c(c2)OCO3)c1Br
InChIInChI=1S/C13H14BrN3O2/c1-17-11(4-5-15)16-12(13(17)14)8-2-3-9-10(6-8)19-7-18-9/h2-3,6H,4-5,7,15H2,1H3
InChIKeyKHCHGTBCMHFKCO-UHFFFAOYSA-N
XLogP2.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
2-[2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 39134449
2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82478929
[5-bromo-1-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazol-2-yl]methanamine
CID 84604334
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
2-[5-bromo-4-(5-chloro-2-fluorophenyl)-1-methylimidazol-2-yl]ethanamine
CID 84609508
[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
CID 84611469
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-[4-(1,3-benzoxazol-6-yl)-5-bromo-1-methylimidazol-2-yl]-N-methylethanamine
CID 84610372
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866476
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
2-[5-bromo-1-methyl-4-(2-methyl-1,3-benzoxazol-6-yl)imidazol-2-yl]ethanol
CID 84610529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine (CID 84605815) is 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine is Cn1c(CCN)nc(-c2ccc3c(c2)OCO3)c1Br.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine?
The InChIKey is KHCHGTBCMHFKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-17-11(4-5-15)16-12(13(17)14)8-2-3-9-10(6-8)19-7-18-9/h2-3,6H,4-5,7,15H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine?
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine has a molecular weight of 324.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine is sourced from PubChem (CID 84605815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).