2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile

C19H22N2O3S — CID 119126397

IUPAC2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCCS(=O)(=O)CCNCc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C19H22N2O3S/c1-2-25(22,23)11-10-21-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-20/h3-9,12,21H,2,10-11,14-15H2,1H3
InChIKeyJPPMIFKVWDPHPI-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.66
Rot. Bonds9

About 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile

2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile (PubChem CID 119126397) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
PubChem CID119126397
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
SMILESCCS(=O)(=O)CCNCc1cccc(OCc2ccccc2C#N)c1
InChIInChI=1S/C19H22N2O3S/c1-2-25(22,23)11-10-21-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-20/h3-9,12,21H,2,10-11,14-15H2,1H3
InChIKeyJPPMIFKVWDPHPI-UHFFFAOYSA-N
XLogP2.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N-[3-[[[3-[(2-cyanophenyl)methoxy]phenyl]methylamino]methyl]phenyl]-2-(dimethylamino)acetamide
CID 86903076
2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111469092
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 39368953
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290892
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126366
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile (CID 119126397) is 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile is CCS(=O)(=O)CCNCc1cccc(OCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is JPPMIFKVWDPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-25(22,23)11-10-21-14-16-6-5-9-19(12-16)24-15-18-8-4-3-7-17(18)13-20/h3-9,12,21H,2,10-11,14-15H2,1H3.
What are the key properties of 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile?
2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 358.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 119126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).