3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile

C14H20N2O3S — CID 111634222

IUPAC3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O3S/c1-3-16(10-4-9-15)11-14(17)12-5-7-13(8-6-12)20(2,18)19/h5-8,14,17H,3-4,10-11H2,1-2H3
InChIKeyDBVISARGDFXWDW-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.36
Rot. Bonds7

About 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile

3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile (PubChem CID 111634222) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
PubChem CID111634222
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20N2O3S/c1-3-16(10-4-9-15)11-14(17)12-5-7-13(8-6-12)20(2,18)19/h5-8,14,17H,3-4,10-11H2,1-2H3
InChIKeyDBVISARGDFXWDW-UHFFFAOYSA-N
XLogP1.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 111634689
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 62266148
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
CID 62265917
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile (CID 111634222) is 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile is CCN(CCC#N)CC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile?
The InChIKey is DBVISARGDFXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-16(10-4-9-15)11-14(17)12-5-7-13(8-6-12)20(2,18)19/h5-8,14,17H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile?
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile has a molecular weight of 296.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile is sourced from PubChem (CID 111634222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).