2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol

C18H28N2O3 — CID 123316472

IUPAC2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
SMILESOCCNCCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C18H28N2O3/c21-12-9-19-8-5-15-6-10-20(11-7-15)13-16-14-22-17-3-1-2-4-18(17)23-16/h1-4,15-16,19,21H,5-14H2
InChIKeyLJRPVEPUOLLWKN-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.51
Rot. Bonds7

About 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol (PubChem CID 123316472) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
PubChem CID123316472
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol
SMILESOCCNCCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C18H28N2O3/c21-12-9-19-8-5-15-6-10-20(11-7-15)13-16-14-22-17-3-1-2-4-18(17)23-16/h1-4,15-16,19,21H,5-14H2
InChIKeyLJRPVEPUOLLWKN-UHFFFAOYSA-N
XLogP1.51
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 10811319
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 21241617
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 55170009
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(4S)-4-benzyl-3-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-1,3-oxazolidin-2-one;sulfane
CID 159611400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol?
The IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol (CID 123316472) is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol?
The canonical SMILES for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol is OCCNCCC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol?
The InChIKey is LJRPVEPUOLLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-12-9-19-8-5-15-6-10-20(11-7-15)13-16-14-22-17-3-1-2-4-18(17)23-16/h1-4,15-16,19,21H,5-14H2.
What are the key properties of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol?
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol has a molecular weight of 320.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethylamino]ethanol is sourced from PubChem (CID 123316472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).