2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile

C13H18N2O2S — CID 113467758

IUPAC2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
SMILESCOCCN(CCO)c1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-9-7-15(6-8-16)12-4-3-5-13(18-2)11(12)10-14/h3-5,16H,6-9H2,1-2H3
InChIKeyLSYOQCUCOATBDR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.73
Rot. Bonds7

About 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile

2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 113467758) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
PubChem CID113467758
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile
SMILESCOCCN(CCO)c1cccc(SC)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-9-7-15(6-8-16)12-4-3-5-13(18-2)11(12)10-14/h3-5,16H,6-9H2,1-2H3
InChIKeyLSYOQCUCOATBDR-UHFFFAOYSA-N
XLogP1.73
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-chloro-2-cyano-N-(2-methoxyethyl)anilino]propanoate
CID 115534536
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
CID 62497864
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385454
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-(2-methoxyethyl)anilino]ethanol
CID 104861658
2-bromo-6-[2-methoxyethyl(pentan-3-yl)amino]benzonitrile
CID 114880843
3-[3-chloro-2-(hydroxymethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 55173059
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-[2-(2-hydroxyethyl)phenoxy]-6-methylsulfanylbenzonitrile
CID 107712411
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile (CID 113467758) is 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile is COCCN(CCO)c1cccc(SC)c1C#N.
What is the InChIKey of 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is LSYOQCUCOATBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-9-7-15(6-8-16)12-4-3-5-13(18-2)11(12)10-14/h3-5,16H,6-9H2,1-2H3.
What are the key properties of 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile?
2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2-methoxyethyl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113467758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).