[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium

C16H20NO5+ — CID 2409087

IUPAC[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
SMILESO[C@@H](C[NH2+]Cc1ccco1)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c18-13(7-17-8-14-2-1-5-20-14)10-19-9-12-3-4-15-16(6-12)22-11-21-15/h1-6,13,17-18H,7-11H2/p+1/t13-/m0/s1
InChIKeyGHLXYKKRNXNDTN-ZDUSSCGKSA-O
MW306.34 g/mol
LogP0.65
Rot. Bonds8

About [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium

[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium (PubChem CID 2409087) has the molecular formula C16H20NO5+ and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
PubChem CID2409087
Molecular FormulaC16H20NO5+
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium
SMILESO[C@@H](C[NH2+]Cc1ccco1)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c18-13(7-17-8-14-2-1-5-20-14)10-19-9-12-3-4-15-16(6-12)22-11-21-15/h1-6,13,17-18H,7-11H2/p+1/t13-/m0/s1
InChIKeyGHLXYKKRNXNDTN-ZDUSSCGKSA-O
XLogP0.65
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)ethyl-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]azanium
CID 2110408
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 6926886
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 95381551
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium
CID 2549790
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 95576385
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium (CID 2409087) is [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium is O[C@@H](C[NH2+]Cc1ccco1)COCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
The InChIKey is GHLXYKKRNXNDTN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H19NO5/c18-13(7-17-8-14-2-1-5-20-14)10-19-9-12-3-4-15-16(6-12)22-11-21-15/h1-6,13,17-18H,7-11H2/p+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium?
[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium has a molecular weight of 306.34 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 2409087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).