1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol

C18H19NO5 — CID 47052990

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
SMILESOC(CNCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5/c20-14(13-2-4-16-18(8-13)24-11-23-16)10-19-9-12-1-3-15-17(7-12)22-6-5-21-15/h1-4,7-8,14,19-20H,5-6,9-11H2
InChIKeyKOTHMTJFEFQEIK-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.01
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol (PubChem CID 47052990) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
PubChem CID47052990
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
SMILESOC(CNCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5/c20-14(13-2-4-16-18(8-13)24-11-23-16)10-19-9-12-1-3-15-17(7-12)22-6-5-21-15/h1-4,7-8,14,19-20H,5-6,9-11H2
InChIKeyKOTHMTJFEFQEIK-UHFFFAOYSA-N
XLogP2.01
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol with MolForge

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
CID 60734425
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118631

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol (CID 47052990) is 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol is OC(CNCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol?
The InChIKey is KOTHMTJFEFQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c20-14(13-2-4-16-18(8-13)24-11-23-16)10-19-9-12-1-3-15-17(7-12)22-6-5-21-15/h1-4,7-8,14,19-20H,5-6,9-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol has a molecular weight of 329.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol is sourced from PubChem (CID 47052990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).