2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine

C20H21N3O2 — CID 83986790

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine
SMILESCn1nc(-c2ccccc2)cc1C(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O2/c1-23-18(12-17(22-23)14-5-3-2-4-6-14)16(13-21)15-7-8-19-20(11-15)25-10-9-24-19/h2-8,11-12,16H,9-10,13,21H2,1H3
InChIKeyULAHQFRRKFVSOY-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.95
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine (PubChem CID 83986790) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine
PubChem CID83986790
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine
SMILESCn1nc(-c2ccccc2)cc1C(CN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O2/c1-23-18(12-17(22-23)14-5-3-2-4-6-14)16(13-21)15-7-8-19-20(11-15)25-10-9-24-19/h2-8,11-12,16H,9-10,13,21H2,1H3
InChIKeyULAHQFRRKFVSOY-UHFFFAOYSA-N
XLogP2.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
2-(4-methoxy-3-methylphenyl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine
CID 83986832
2-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanamine
CID 83986500
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylethane-1,2-diamine
CID 43327451
2-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-pyridin-2-ylethanamine
CID 83987390
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-ol
CID 65189468
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)acetamide
CID 135992538
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine (CID 83986790) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine is Cn1nc(-c2ccccc2)cc1C(CN)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine?
The InChIKey is ULAHQFRRKFVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23-18(12-17(22-23)14-5-3-2-4-6-14)16(13-21)15-7-8-19-20(11-15)25-10-9-24-19/h2-8,11-12,16H,9-10,13,21H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine has a molecular weight of 335.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-3-phenylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 83986790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).