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

C14H17N3O2 — CID 105174996

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CC(N)c2cccc3c2OCCO3)n1
InChIInChI=1S/C14H17N3O2/c1-17-6-5-10(16-17)9-12(15)11-3-2-4-13-14(11)19-8-7-18-13/h2-6,12H,7-9,15H2,1H3
InChIKeyRKDGVDLZIBAZNC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.43
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 105174996) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID105174996
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CC(N)c2cccc3c2OCCO3)n1
InChIInChI=1S/C14H17N3O2/c1-17-6-5-10(16-17)9-12(15)11-3-2-4-13-14(11)19-8-7-18-13/h2-6,12H,7-9,15H2,1H3
InChIKeyRKDGVDLZIBAZNC-UHFFFAOYSA-N
XLogP1.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine (CID 105174996) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CC(N)c2cccc3c2OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is RKDGVDLZIBAZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-6-5-10(16-17)9-12(15)11-3-2-4-13-14(11)19-8-7-18-13/h2-6,12H,7-9,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 259.31 g/mol, XLogP of 1.43, 3 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-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 105174996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).