1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine

C14H14BrN3O2 — CID 62847893

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C14H14BrN3O2/c1-9-4-18-11(7-17-9)6-16-5-10-2-13-14(3-12(10)15)20-8-19-13/h2-4,7,16H,5-6,8H2,1H3
InChIKeyNMIWIGNZRIDLIM-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.57
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine (PubChem CID 62847893) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
PubChem CID62847893
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C14H14BrN3O2/c1-9-4-18-11(7-17-9)6-16-5-10-2-13-14(3-12(10)15)20-8-19-13/h2-4,7,16H,5-6,8H2,1H3
InChIKeyNMIWIGNZRIDLIM-UHFFFAOYSA-N
XLogP2.57
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196163
1-(2-bromo-4-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62848282
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114182915
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
1-(1,3-benzodioxol-5-yl)-2-[(5-methylpyrazin-2-yl)methylamino]ethanol
CID 62846276
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
1-(3,5-dibromo-4-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847538

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine (CID 62847893) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine is Cc1cnc(CNCc2cc3c(cc2Br)OCO3)cn1.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The InChIKey is NMIWIGNZRIDLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-4-18-11(7-17-9)6-16-5-10-2-13-14(3-12(10)15)20-8-19-13/h2-4,7,16H,5-6,8H2,1H3.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine has a molecular weight of 336.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine is sourced from PubChem (CID 62847893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).