2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile

C13H18N2O2S — CID 106787863

IUPAC2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCS(C)=O)ccc1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-13-8-11(4-5-12(13)9-14)10-15-6-3-7-18(2)16/h4-5,8,15H,3,6-7,10H2,1-2H3
InChIKeyXFFWBLDKJDZOMV-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.43
Rot. Bonds7

About 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile

2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile (PubChem CID 106787863) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
PubChem CID106787863
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCS(C)=O)ccc1C#N
InChIInChI=1S/C13H18N2O2S/c1-17-13-8-11(4-5-12(13)9-14)10-15-6-3-7-18(2)16/h4-5,8,15H,3,6-7,10H2,1-2H3
InChIKeyXFFWBLDKJDZOMV-UHFFFAOYSA-N
XLogP1.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile (CID 106787863) is 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile is COc1cc(CNCCCS(C)=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile?
The InChIKey is XFFWBLDKJDZOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-13-8-11(4-5-12(13)9-14)10-15-6-3-7-18(2)16/h4-5,8,15H,3,6-7,10H2,1-2H3.
What are the key properties of 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile?
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 106787863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).