3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile

C14H20N2S — CID 115905872

IUPAC3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
SMILESCSCCC(C)NC(C)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2S/c1-11(7-8-17-3)16-12(2)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyXBSOQVPBEBIWAP-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.35
Rot. Bonds6

About 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile

3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile (PubChem CID 115905872) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
PubChem CID115905872
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
SMILESCSCCC(C)NC(C)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2S/c1-11(7-8-17-3)16-12(2)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyXBSOQVPBEBIWAP-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 113352271
N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115663825
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(1-thiophen-2-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43783100
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(1-morpholin-4-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43779519

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile (CID 115905872) is 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile is CSCCC(C)NC(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile?
The InChIKey is XBSOQVPBEBIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11(7-8-17-3)16-12(2)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3.
What are the key properties of 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile?
3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 115905872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).