3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile

C17H18N2OS — CID 95301960

IUPAC3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
SMILESCN(CC[S@@](=O)c1ccccc1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H18N2OS/c1-19(14-16-7-5-6-15(12-16)13-18)10-11-21(20)17-8-3-2-4-9-17/h2-9,12H,10-11,14H2,1H3/t21-/m1/s1
InChIKeyWNDCLFGLUBFRQH-OAQYLSRUSA-N
MW298.41 g/mol
LogP2.80
Rot. Bonds6

About 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile

3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile (PubChem CID 95301960) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
PubChem CID95301960
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
SMILESCN(CC[S@@](=O)c1ccccc1)Cc1cccc(C#N)c1
InChIInChI=1S/C17H18N2OS/c1-19(14-16-7-5-6-15(12-16)13-18)10-11-21(20)17-8-3-2-4-9-17/h2-9,12H,10-11,14H2,1H3/t21-/m1/s1
InChIKeyWNDCLFGLUBFRQH-OAQYLSRUSA-N
XLogP2.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile (CID 95301960) is 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile is CN(CC[S@@](=O)c1ccccc1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile?
The InChIKey is WNDCLFGLUBFRQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-19(14-16-7-5-6-15(12-16)13-18)10-11-21(20)17-8-3-2-4-9-17/h2-9,12H,10-11,14H2,1H3/t21-/m1/s1.
What are the key properties of 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile?
3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile has a molecular weight of 298.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 95301960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).