N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline

C13H22N2S — CID 112662210

IUPACN,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline
SMILESCNCc1ccc(N(C)CCSC)c(C)c1
InChIInChI=1S/C13H22N2S/c1-11-9-12(10-14-2)5-6-13(11)15(3)7-8-16-4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyIMPLAJRGWSZJHB-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.51
Rot. Bonds6

About N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline

N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline (PubChem CID 112662210) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound NameN,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline
PubChem CID112662210
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline
SMILESCNCc1ccc(N(C)CCSC)c(C)c1
InChIInChI=1S/C13H22N2S/c1-11-9-12(10-14-2)5-6-13(11)15(3)7-8-16-4/h5-6,9,14H,7-8,10H2,1-4H3
InChIKeyIMPLAJRGWSZJHB-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 114063804
N,2-dimethyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112662365
N,2-dimethyl-4-(methylaminomethyl)-N-pentan-3-ylaniline
CID 62119982
N,2-dimethyl-4-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55040318
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-propylaniline
CID 62120667
N'-(4-ethyl-2-methylphenyl)-N,N'-dimethylmethanediamine
CID 155027571
2-[N-ethyl-2-methyl-4-(methylaminomethyl)anilino]-N,N-dimethylacetamide
CID 62120856
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
N,2-dimethyl-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319732
1-N,4-dimethyl-1-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656745
N,2-dimethyl-4-(methylaminomethyl)-N-(4-methylcyclohexyl)aniline
CID 62122416
N-(2-methoxyethyl)-4-[(2-methoxyethylamino)methyl]-N,2-dimethylaniline
CID 63060791

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline (CID 112662210) is N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline is CNCc1ccc(N(C)CCSC)c(C)c1.
What is the InChIKey of N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline?
The InChIKey is IMPLAJRGWSZJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11-9-12(10-14-2)5-6-13(11)15(3)7-8-16-4/h5-6,9,14H,7-8,10H2,1-4H3.
What are the key properties of N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline?
N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline has a molecular weight of 238.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-(methylaminomethyl)-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112662210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).