3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile

C13H19N3S — CID 112656900

IUPAC3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
SMILESCCC(CSC)N(C)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3S/c1-4-11(9-17-3)16(2)13-6-5-10(8-14)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3
InChIKeyAMGCLGWLNJZQGJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.72
Rot. Bonds5

About 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile

3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile (PubChem CID 112656900) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
PubChem CID112656900
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
SMILESCCC(CSC)N(C)c1ccc(C#N)cc1N
InChIInChI=1S/C13H19N3S/c1-4-11(9-17-3)16(2)13-6-5-10(8-14)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3
InChIKeyAMGCLGWLNJZQGJ-UHFFFAOYSA-N
XLogP2.72
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 43570912
2-bromo-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114881311
2-amino-4-cyano-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 64900207
2-fluoro-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112551369
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile (CID 112656900) is 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile is CCC(CSC)N(C)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile?
The InChIKey is AMGCLGWLNJZQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-11(9-17-3)16(2)13-6-5-10(8-14)7-12(13)15/h5-7,11H,4,9,15H2,1-3H3.
What are the key properties of 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile?
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 112656900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).