2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile

C16H24N2OS — CID 115638344

IUPAC2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile
SMILESCSCCC(C)N(C)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C16H24N2OS/c1-14(9-13-20-3)18(2)11-12-19-16-6-4-15(5-7-16)8-10-17/h4-7,14H,8-9,11-13H2,1-3H3
InChIKeyQXJGCTNSUHRODR-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.20
Rot. Bonds9

About 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile

2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile (PubChem CID 115638344) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile
PubChem CID115638344
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile
SMILESCSCCC(C)N(C)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C16H24N2OS/c1-14(9-13-20-3)18(2)11-12-19-16-6-4-15(5-7-16)8-10-17/h4-7,14H,8-9,11-13H2,1-3H3
InChIKeyQXJGCTNSUHRODR-UHFFFAOYSA-N
XLogP3.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[butan-2-yl(ethyl)amino]ethoxy]phenyl]acetonitrile
CID 43289090
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477
N-methyl-N-[2-[4-(methylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 62419349
2-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]ethanethioamide
CID 115985922
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
2-[4-[2-[cyclohexyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 43288697
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]ethanethioamide
CID 43572109
3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 115987091
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]acetic acid
CID 63066904
2-[4-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290703
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
CID 63647471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile (CID 115638344) is 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile is CSCCC(C)N(C)CCOc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile?
The InChIKey is QXJGCTNSUHRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-14(9-13-20-3)18(2)11-12-19-16-6-4-15(5-7-16)8-10-17/h4-7,14H,8-9,11-13H2,1-3H3.
What are the key properties of 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile has a molecular weight of 292.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 115638344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).