1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol

C14H19NO3 — CID 60901212

IUPAC1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
SMILESOC(CNCC1CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c16-12(8-15-7-10-2-1-3-10)11-4-5-13-14(6-11)18-9-17-13/h4-6,10,12,15-16H,1-3,7-9H2
InChIKeyACRKOBFASJGIKT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol (PubChem CID 60901212) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
PubChem CID60901212
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
SMILESOC(CNCC1CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c16-12(8-15-7-10-2-1-3-10)11-4-5-13-14(6-11)18-9-17-13/h4-6,10,12,15-16H,1-3,7-9H2
InChIKeyACRKOBFASJGIKT-UHFFFAOYSA-N
XLogP1.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 64912849
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
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
(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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol (CID 60901212) is 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol is OC(CNCC1CCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol?
The InChIKey is ACRKOBFASJGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-12(8-15-7-10-2-1-3-10)11-4-5-13-14(6-11)18-9-17-13/h4-6,10,12,15-16H,1-3,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol has a molecular weight of 249.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol is sourced from PubChem (CID 60901212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).