4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile

C18H20N2S — CID 119114921

IUPAC4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
SMILESCCSc1ccc(C(C)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H20N2S/c1-3-21-18-10-8-17(9-11-18)14(2)20-13-16-6-4-15(12-19)5-7-16/h4-11,14,20H,3,13H2,1-2H3
InChIKeyNUFVQWCQMWQGOH-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.52
Rot. Bonds6

About 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile

4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 119114921) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
PubChem CID119114921
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
SMILESCCSc1ccc(C(C)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H20N2S/c1-3-21-18-10-8-17(9-11-18)14(2)20-13-16-6-4-15(12-19)5-7-16/h4-11,14,20H,3,13H2,1-2H3
InChIKeyNUFVQWCQMWQGOH-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592
4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172
4-[[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]benzonitrile
CID 95582639
4-[1-(1H-pyrazol-4-ylmethylamino)ethyl]benzonitrile
CID 54897525
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
4-[[1-(4-morpholin-4-ylphenyl)ethylamino]methyl]benzonitrile;hydrochloride
CID 48634323
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile
CID 102909627
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile (CID 119114921) is 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile is CCSc1ccc(C(C)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is NUFVQWCQMWQGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-3-21-18-10-8-17(9-11-18)14(2)20-13-16-6-4-15(12-19)5-7-16/h4-11,14,20H,3,13H2,1-2H3.
What are the key properties of 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile?
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 296.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 119114921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).