2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol

C16H23NO2 — CID 115648056

IUPAC2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
SMILESOCCC1CCN(CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H23NO2/c18-9-6-13-5-8-17(11-13)12-16-15-4-2-1-3-14(15)7-10-19-16/h1-4,13,16,18H,5-12H2
InChIKeyGIFPUKNEWBGIQM-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.00
Rot. Bonds4

About 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol

2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol (PubChem CID 115648056) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
PubChem CID115648056
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
SMILESOCCC1CCN(CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H23NO2/c18-9-6-13-5-8-17(11-13)12-16-15-4-2-1-3-14(15)7-10-19-16/h1-4,13,16,18H,5-12H2
InChIKeyGIFPUKNEWBGIQM-UHFFFAOYSA-N
XLogP2.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
3-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidine
CID 80679410
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
5-cyclopropyl-3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 71928571
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
CID 64857061
2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
CID 80668981
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
CID 121183845
[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80506165
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol (CID 115648056) is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol is OCCC1CCN(CC2OCCc3ccccc32)C1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol?
The InChIKey is GIFPUKNEWBGIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-9-6-13-5-8-17(11-13)12-16-15-4-2-1-3-14(15)7-10-19-16/h1-4,13,16,18H,5-12H2.
What are the key properties of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol?
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol has a molecular weight of 261.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).