5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile

C13H19N3S — CID 114063804

IUPAC5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCNCc1ccc(N(C)CCSC)c(C#N)c1
InChIInChI=1S/C13H19N3S/c1-15-10-11-4-5-13(12(8-11)9-14)16(2)6-7-17-3/h4-5,8,15H,6-7,10H2,1-3H3
InChIKeyGMLIKEYFWVZWCV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.08
Rot. Bonds6

About 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile

5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile (PubChem CID 114063804) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
PubChem CID114063804
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCNCc1ccc(N(C)CCSC)c(C#N)c1
InChIInChI=1S/C13H19N3S/c1-15-10-11-4-5-13(12(8-11)9-14)16(2)6-7-17-3/h4-5,8,15H,6-7,10H2,1-3H3
InChIKeyGMLIKEYFWVZWCV-UHFFFAOYSA-N
XLogP2.08
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline
CID 112662210
2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
CID 114063783
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
5-bromo-2-[methyl-[3-(methylamino)propyl]amino]benzonitrile
CID 114894134
2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile
CID 112698455
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
CID 107926782

Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The IUPAC name of 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile (CID 114063804) is 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile.
What is the SMILES notation for 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The canonical SMILES for 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile is CNCc1ccc(N(C)CCSC)c(C#N)c1.
What is the InChIKey of 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The InChIKey is GMLIKEYFWVZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-15-10-11-4-5-13(12(8-11)9-14)16(2)6-7-17-3/h4-5,8,15H,6-7,10H2,1-3H3.
What are the key properties of 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile is sourced from PubChem (CID 114063804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).