1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol

C15H21NO4 — CID 63727696

IUPAC1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
SMILESOC(CNCC1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c17-13(9-16-8-11-3-5-18-6-4-11)12-1-2-14-15(7-12)20-10-19-14/h1-2,7,11,13,16-17H,3-6,8-10H2
InChIKeyJQPBKHAJXJYTAL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.46
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol (PubChem CID 63727696) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
PubChem CID63727696
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
SMILESOC(CNCC1CCOCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c17-13(9-16-8-11-3-5-18-6-4-11)12-1-2-14-15(7-12)20-10-19-14/h1-2,7,11,13,16-17H,3-6,8-10H2
InChIKeyJQPBKHAJXJYTAL-UHFFFAOYSA-N
XLogP1.46
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 64912849
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol (CID 63727696) is 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol is OC(CNCC1CCOCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol?
The InChIKey is JQPBKHAJXJYTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-13(9-16-8-11-3-5-18-6-4-11)12-1-2-14-15(7-12)20-10-19-14/h1-2,7,11,13,16-17H,3-6,8-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol has a molecular weight of 279.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol is sourced from PubChem (CID 63727696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).