3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine

C12H19ClN2S — CID 104834825

IUPAC3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(CSC)N(C)c1cccc(Cl)c1N
InChIInChI=1S/C12H19ClN2S/c1-4-9(8-16-3)15(2)11-7-5-6-10(13)12(11)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNLSWIYXNLLJHEQ-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.50
Rot. Bonds5

About 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine

3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine (PubChem CID 104834825) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
PubChem CID104834825
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(CSC)N(C)c1cccc(Cl)c1N
InChIInChI=1S/C12H19ClN2S/c1-4-9(8-16-3)15(2)11-7-5-6-10(13)12(11)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNLSWIYXNLLJHEQ-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986284
2-[(1S)-1-aminopropyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103959110
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
2-(2-aminopropyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112666767
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]propan-1-ol
CID 113359068
2-bromo-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114881311
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
2-fluoro-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112551369
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
6-chloro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pyridine-2,3-diamine
CID 112656901
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine (CID 104834825) is 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine is CCC(CSC)N(C)c1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The InChIKey is NLSWIYXNLLJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-4-9(8-16-3)15(2)11-7-5-6-10(13)12(11)14/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine has a molecular weight of 258.82 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 104834825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).