1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol

C17H25NO3 — CID 83135383

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
SMILESCCC1CCC(C)N1CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO3/c1-3-14-6-4-12(2)18(14)11-15(19)13-5-7-16-17(10-13)21-9-8-20-16/h5,7,10,12,14-15,19H,3-4,6,8-9,11H2,1-2H3
InChIKeyLGGJAWPFJIHHAT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.75
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol (PubChem CID 83135383) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
PubChem CID83135383
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
SMILESCCC1CCC(C)N1CC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO3/c1-3-14-6-4-12(2)18(14)11-15(19)13-5-7-16-17(10-13)21-9-8-20-16/h5,7,10,12,14-15,19H,3-4,6,8-9,11H2,1-2H3
InChIKeyLGGJAWPFJIHHAT-UHFFFAOYSA-N
XLogP2.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)phenyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
CID 83227590
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol
CID 122470624
2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-(2-methylphenyl)ethanol
CID 83136214
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethylmorpholin-4-yl)ethanamine
CID 43613115
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanol
CID 52516655

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol (CID 83135383) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol is CCC1CCC(C)N1CC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol?
The InChIKey is LGGJAWPFJIHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-14-6-4-12(2)18(14)11-15(19)13-5-7-16-17(10-13)21-9-8-20-16/h5,7,10,12,14-15,19H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol has a molecular weight of 291.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol is sourced from PubChem (CID 83135383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).