1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

C16H21N3O2 — CID 65352402

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCC(C)n1ccc(CC(N)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-8-7-12(18-19)9-13(17)16-10-20-14-5-3-4-6-15(14)21-16/h3-8,11,13,16H,9-10,17H2,1-2H3
InChIKeyIUFFQKAXPWRRGG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (PubChem CID 65352402) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
PubChem CID65352402
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
SMILESCC(C)n1ccc(CC(N)C2COc3ccccc3O2)n1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-8-7-12(18-19)9-13(17)16-10-20-14-5-3-4-6-15(14)21-16/h3-8,11,13,16H,9-10,17H2,1-2H3
InChIKeyIUFFQKAXPWRRGG-UHFFFAOYSA-N
XLogP2.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-2-ylethanamine
CID 124513814
(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-pyridin-4-ylethanamine
CID 124513819
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 65352448
2-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 114932131
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(furan-2-yl)ethanamine
CID 83174856
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79823829
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(oxan-4-yl)ethanamine
CID 65352240
1-(2,3-dihydro-1,4-benzodioxin-3-yl)pent-4-yn-1-amine
CID 65352505
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpent-4-en-1-amine
CID 114474946
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
1-(3,4-dihydro-2H-chromen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 65407021

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine (CID 65352402) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is CC(C)n1ccc(CC(N)C2COc3ccccc3O2)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
The InChIKey is IUFFQKAXPWRRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19-8-7-12(18-19)9-13(17)16-10-20-14-5-3-4-6-15(14)21-16/h3-8,11,13,16H,9-10,17H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 65352402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).