1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol

C13H19NO2S — CID 79389466

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1sccc1C#CCO)CC(C)(C)O
InChIInChI=1S/C13H19NO2S/c1-13(2,16)10-14(3)9-12-11(5-4-7-15)6-8-17-12/h6,8,15-16H,7,9-10H2,1-3H3
InChIKeyZGWRQWDKERLDMT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.29
Rot. Bonds4

About 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol

1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 79389466) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol
PubChem CID79389466
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1sccc1C#CCO)CC(C)(C)O
InChIInChI=1S/C13H19NO2S/c1-13(2,16)10-14(3)9-12-11(5-4-7-15)6-8-17-12/h6,8,15-16H,7,9-10H2,1-3H3
InChIKeyZGWRQWDKERLDMT-UHFFFAOYSA-N
XLogP1.29
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.29
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-[[3-methoxypropyl(methyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 55142239
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 79315137
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
5-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]pentan-1-ol
CID 107203692
2-[ethyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]acetamide
CID 103104035
3-[2-(3,3-dimethylbutoxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 66224239
4-[2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63211102
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79710028
3-[cyclobutyl-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]amino]propan-1-ol
CID 102869757
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 79386106
3-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 102722672

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol (CID 79389466) is 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1sccc1C#CCO)CC(C)(C)O.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is ZGWRQWDKERLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,16)10-14(3)9-12-11(5-4-7-15)6-8-17-12/h6,8,15-16H,7,9-10H2,1-3H3.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol?
1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 253.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79389466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).