1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol

C15H19NO3 — CID 106229715

IUPAC1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
SMILESC#CC(CCC)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-5-12(4-2)16-9-13(17)11-6-7-14-15(8-11)19-10-18-14/h2,6-8,12-13,16-17H,3,5,9-10H2,1H3
InChIKeyHIKGMQAWXRRUEQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.84
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol (PubChem CID 106229715) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
PubChem CID106229715
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
SMILESC#CC(CCC)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO3/c1-3-5-12(4-2)16-9-13(17)11-6-7-14-15(8-11)19-10-18-14/h2,6-8,12-13,16-17H,3,5,9-10H2,1H3
InChIKeyHIKGMQAWXRRUEQ-UHFFFAOYSA-N
XLogP1.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-[methyl(pentan-2-yl)amino]ethanol
CID 54949004
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
CID 62517096
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol (CID 106229715) is 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol is C#CC(CCC)NCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol?
The InChIKey is HIKGMQAWXRRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-5-12(4-2)16-9-13(17)11-6-7-14-15(8-11)19-10-18-14/h2,6-8,12-13,16-17H,3,5,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol has a molecular weight of 261.32 g/mol, XLogP of 1.84, 6 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-(hex-1-yn-3-ylamino)ethanol is sourced from PubChem (CID 106229715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).