1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol

C16H24NO5+ — CID 4745271

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESOC(COCC1COc2ccccc2O1)C[NH+]1CCOCC1
InChIInChI=1S/C16H23NO5/c18-13(9-17-5-7-19-8-6-17)10-20-11-14-12-21-15-3-1-2-4-16(15)22-14/h1-4,13-14,18H,5-12H2/p+1
InChIKeyRPEZPIZPVMBCDB-UHFFFAOYSA-O
MW310.37 g/mol
LogP-0.88
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol (PubChem CID 4745271) has the molecular formula C16H24NO5+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
PubChem CID4745271
Molecular FormulaC16H24NO5+
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESOC(COCC1COc2ccccc2O1)C[NH+]1CCOCC1
InChIInChI=1S/C16H23NO5/c18-13(9-17-5-7-19-8-6-17)10-20-11-14-12-21-15-3-1-2-4-16(15)22-14/h1-4,13-14,18H,5-12H2/p+1
InChIKeyRPEZPIZPVMBCDB-UHFFFAOYSA-O
XLogP-0.88
TPSA61.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6981448
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617
(2R)-1-[4-[(4-chlorophenyl)methyl]morpholin-4-ium-4-yl]-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2308359
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
CID 6945168
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
CID 9451608

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol (CID 4745271) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol is OC(COCC1COc2ccccc2O1)C[NH+]1CCOCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol?
The InChIKey is RPEZPIZPVMBCDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO5/c18-13(9-17-5-7-19-8-6-17)10-20-11-14-12-21-15-3-1-2-4-16(15)22-14/h1-4,13-14,18H,5-12H2/p+1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol has a molecular weight of 310.37 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol is sourced from PubChem (CID 4745271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).