3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C13H19NO2S — CID 55142239

IUPAC3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOCCCN(C)Cc1sccc1C#CCO
InChIInChI=1S/C13H19NO2S/c1-14(7-4-9-16-2)11-13-12(5-3-8-15)6-10-17-13/h6,10,15H,4,7-9,11H2,1-2H3
InChIKeyCODWHOGRWYOBFC-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.56
Rot. Bonds6

About 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 55142239) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID55142239
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCOCCCN(C)Cc1sccc1C#CCO
InChIInChI=1S/C13H19NO2S/c1-14(7-4-9-16-2)11-13-12(5-3-8-15)6-10-17-13/h6,10,15H,4,7-9,11H2,1-2H3
InChIKeyCODWHOGRWYOBFC-UHFFFAOYSA-N
XLogP1.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 55142239) is 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is COCCCN(C)Cc1sccc1C#CCO.
What is the InChIKey of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is CODWHOGRWYOBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14(7-4-9-16-2)11-13-12(5-3-8-15)6-10-17-13/h6,10,15H,4,7-9,11H2,1-2H3.
What are the key properties of 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 253.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 55142239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).