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

C17H25NO3 — CID 60896946

IUPAC1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
SMILESOC(CNC1CCCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO3/c19-15(11-18-14-6-4-2-1-3-5-7-14)13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,18-19H,1-7,11-12H2
InChIKeyGKMYBUIKFLXWFK-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol (PubChem CID 60896946) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
PubChem CID60896946
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
SMILESOC(CNC1CCCCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO3/c19-15(11-18-14-6-4-2-1-3-5-7-14)13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,18-19H,1-7,11-12H2
InChIKeyGKMYBUIKFLXWFK-UHFFFAOYSA-N
XLogP3.15
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
CID 64733075
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 64912849
1-(4-chlorophenyl)-2-(cycloheptylamino)ethanol
CID 60724687
2-(cycloheptylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 60900441
1,3-benzodioxol-5-yl(cycloheptyl)methanamine
CID 82931380
(1S)-2-(cycloheptylamino)-1-(4-methylphenyl)ethanol
CID 39350104
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol (CID 60896946) is 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol is OC(CNC1CCCCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol?
The InChIKey is GKMYBUIKFLXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-15(11-18-14-6-4-2-1-3-5-7-14)13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,18-19H,1-7,11-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol has a molecular weight of 291.39 g/mol, XLogP of 3.15, 4 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-(cyclooctylamino)ethanol is sourced from PubChem (CID 60896946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).