2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine

C15H18BrN3O2 — CID 105160942

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cccc3c2OCCO3)c1Br
InChIInChI=1S/C15H18BrN3O2/c1-9-14(16)12(19(2)18-9)8-11(17)10-4-3-5-13-15(10)21-7-6-20-13/h3-5,11H,6-8,17H2,1-2H3
InChIKeyTXNGPXOKNWXLPX-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.50
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine (PubChem CID 105160942) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
PubChem CID105160942
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cccc3c2OCCO3)c1Br
InChIInChI=1S/C15H18BrN3O2/c1-9-14(16)12(19(2)18-9)8-11(17)10-4-3-5-13-15(10)21-7-6-20-13/h3-5,11H,6-8,17H2,1-2H3
InChIKeyTXNGPXOKNWXLPX-UHFFFAOYSA-N
XLogP2.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-bromo-2-fluorophenyl)ethanamine
CID 107953264
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105174996
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-methoxy-3-pyridinyl)ethanamine
CID 105160896
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 114878006
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,6-dimethoxyphenyl)ethanamine
CID 105000224
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105000529
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine
CID 105000226
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105000382
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine (CID 105160942) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine is Cc1nn(C)c(CC(N)c2cccc3c2OCCO3)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The InChIKey is TXNGPXOKNWXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-9-14(16)12(19(2)18-9)8-11(17)10-4-3-5-13-15(10)21-7-6-20-13/h3-5,11H,6-8,17H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine has a molecular weight of 352.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine is sourced from PubChem (CID 105160942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).