3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol

C15H19NO2S — CID 20656181

IUPAC3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol
SMILESCN(Cc1ccccc1)C(c1cccs1)C(O)CO
InChIInChI=1S/C15H19NO2S/c1-16(10-12-6-3-2-4-7-12)15(13(18)11-17)14-8-5-9-19-14/h2-9,13,15,17-18H,10-11H2,1H3
InChIKeyMLUGCROQLZKUOD-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.27
Rot. Bonds6

About 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol

3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol (PubChem CID 20656181) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol
PubChem CID20656181
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol
SMILESCN(Cc1ccccc1)C(c1cccs1)C(O)CO
InChIInChI=1S/C15H19NO2S/c1-16(10-12-6-3-2-4-7-12)15(13(18)11-17)14-8-5-9-19-14/h2-9,13,15,17-18H,10-11H2,1H3
InChIKeyMLUGCROQLZKUOD-UHFFFAOYSA-N
XLogP2.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol?
The IUPAC name of 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol (CID 20656181) is 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol.
What is the SMILES notation for 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol?
The canonical SMILES for 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol is CN(Cc1ccccc1)C(c1cccs1)C(O)CO.
What is the InChIKey of 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol?
The InChIKey is MLUGCROQLZKUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-16(10-12-6-3-2-4-7-12)15(13(18)11-17)14-8-5-9-19-14/h2-9,13,15,17-18H,10-11H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol?
3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol has a molecular weight of 277.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-3-thiophen-2-ylpropane-1,2-diol is sourced from PubChem (CID 20656181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).