5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine

C13H14BrN3O2 — CID 84605817

IUPAC5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine
SMILESCc1cc2c(cc1-c1nc(N)n(C)c1Br)OCCO2
InChIInChI=1S/C13H14BrN3O2/c1-7-5-9-10(19-4-3-18-9)6-8(7)11-12(14)17(2)13(15)16-11/h5-6H,3-4H2,1-2H3,(H2,15,16)
InChIKeyPLNWIFNIRVUPGQ-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.51
Rot. Bonds1

About 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine

5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine (PubChem CID 84605817) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine.

Molecular Properties

Compound Name5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine
PubChem CID84605817
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine
SMILESCc1cc2c(cc1-c1nc(N)n(C)c1Br)OCCO2
InChIInChI=1S/C13H14BrN3O2/c1-7-5-9-10(19-4-3-18-9)6-8(7)11-12(14)17(2)13(15)16-11/h5-6H,3-4H2,1-2H3,(H2,15,16)
InChIKeyPLNWIFNIRVUPGQ-UHFFFAOYSA-N
XLogP2.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1,2-dimethyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazole
CID 84605513
4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-2,5-diamine
CID 82485977
5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine
CID 84611439
5-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)-1,3-oxazol-2-amine
CID 116831874
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]hydrazine
CID 116892108
2-[4-bromo-1-methyl-5-(6-methyl-1,3-benzodioxol-5-yl)imidazol-2-yl]ethanol
CID 84611923
4-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
CID 116865137
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-thiol
CID 116889667
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazol-5-amine
CID 117375477
[4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]methanamine
CID 82482950
1-methyl-5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxylic acid
CID 82488960

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine?
The IUPAC name of 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine (CID 84605817) is 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine.
What is the SMILES notation for 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine?
The canonical SMILES for 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine is Cc1cc2c(cc1-c1nc(N)n(C)c1Br)OCCO2.
What is the InChIKey of 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine?
The InChIKey is PLNWIFNIRVUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7-5-9-10(19-4-3-18-9)6-8(7)11-12(14)17(2)13(15)16-11/h5-6H,3-4H2,1-2H3,(H2,15,16).
What are the key properties of 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine?
5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine has a molecular weight of 324.18 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-amine is sourced from PubChem (CID 84605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).