2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile

C12H16N2OS — CID 106787515

IUPAC2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCSC)ccc1C#N
InChIInChI=1S/C12H16N2OS/c1-15-12-7-10(3-4-11(12)8-13)9-14-5-6-16-2/h3-4,7,14H,5-6,9H2,1-2H3
InChIKeyXZZHWGZHKLAQAN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.02
Rot. Bonds6

About 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile

2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile (PubChem CID 106787515) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
PubChem CID106787515
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCSC)ccc1C#N
InChIInChI=1S/C12H16N2OS/c1-15-12-7-10(3-4-11(12)8-13)9-14-5-6-16-2/h3-4,7,14H,5-6,9H2,1-2H3
InChIKeyXZZHWGZHKLAQAN-UHFFFAOYSA-N
XLogP2.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-[(2-methylsulfanylethylamino)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

2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
4-[(2-but-3-enoxyethylamino)methyl]-2-methoxybenzonitrile
CID 106401811
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106400076

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile (CID 106787515) is 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile is COc1cc(CNCCSC)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile?
The InChIKey is XZZHWGZHKLAQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-15-12-7-10(3-4-11(12)8-13)9-14-5-6-16-2/h3-4,7,14H,5-6,9H2,1-2H3.
What are the key properties of 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile?
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile is sourced from PubChem (CID 106787515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).