1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine

C11H10BrN3O3 — CID 114182915

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
SMILESBrc1cc2c(cc1CNCc1ncon1)OCO2
InChIInChI=1S/C11H10BrN3O3/c12-8-2-10-9(16-6-17-10)1-7(8)3-13-4-11-14-5-18-15-11/h1-2,5,13H,3-4,6H2
InChIKeyYGCLUAXFBPURFG-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.85
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine (PubChem CID 114182915) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
PubChem CID114182915
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
SMILESBrc1cc2c(cc1CNCc1ncon1)OCO2
InChIInChI=1S/C11H10BrN3O3/c12-8-2-10-9(16-6-17-10)1-7(8)3-13-4-11-14-5-18-15-11/h1-2,5,13H,3-4,6H2
InChIKeyYGCLUAXFBPURFG-UHFFFAOYSA-N
XLogP1.85
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106393956
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847893
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196163
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine (CID 114182915) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine is Brc1cc2c(cc1CNCc1ncon1)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The InChIKey is YGCLUAXFBPURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c12-8-2-10-9(16-6-17-10)1-7(8)3-13-4-11-14-5-18-15-11/h1-2,5,13H,3-4,6H2.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine has a molecular weight of 312.12 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine is sourced from PubChem (CID 114182915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).