2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine

C14H16BrN3O2 — CID 84611451

IUPAC2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)c(Br)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16BrN3O2/c1-18-14(13(15)10(17-18)4-5-16)9-2-3-11-12(8-9)20-7-6-19-11/h2-3,8H,4-7,16H2,1H3
InChIKeyLHWIQPUNVUXPDG-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.12
Rot. Bonds3

About 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine

2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine (PubChem CID 84611451) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
PubChem CID84611451
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)c(Br)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16BrN3O2/c1-18-14(13(15)10(17-18)4-5-16)9-2-3-11-12(8-9)20-7-6-19-11/h2-3,8H,4-7,16H2,1H3
InChIKeyLHWIQPUNVUXPDG-UHFFFAOYSA-N
XLogP2.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
2-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84610632
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-3-propylpyrazol-5-amine
CID 43336721
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
CID 84605815
2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609485
[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
CID 84611469
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrol-2-yl]methanamine
CID 117001487
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-methyl-3-propylpyrazol-4-amine
CID 115478297

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine?
The IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine (CID 84611451) is 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine is Cn1nc(CCN)c(Br)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine?
The InChIKey is LHWIQPUNVUXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-18-14(13(15)10(17-18)4-5-16)9-2-3-11-12(8-9)20-7-6-19-11/h2-3,8H,4-7,16H2,1H3.
What are the key properties of 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine?
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine has a molecular weight of 338.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine is sourced from PubChem (CID 84611451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).