4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine

C11H17ClN2S — CID 112657083

IUPAC4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
SMILESCSCC(C)N(C)c1cc(Cl)ccc1N
InChIInChI=1S/C11H17ClN2S/c1-8(7-15-3)14(2)11-6-9(12)4-5-10(11)13/h4-6,8H,7,13H2,1-3H3
InChIKeyAYZSOJCTNXBHPK-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.11
Rot. Bonds4

About 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine

4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine (PubChem CID 112657083) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
PubChem CID112657083
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
SMILESCSCC(C)N(C)c1cc(Cl)ccc1N
InChIInChI=1S/C11H17ClN2S/c1-8(7-15-3)14(2)11-6-9(12)4-5-10(11)13/h4-6,8H,7,13H2,1-3H3
InChIKeyAYZSOJCTNXBHPK-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.11
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

4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657045
ethyl 2-(2-amino-5-chloro-N-methylanilino)pentanoate
CID 107466129
4-chloro-2-N-[1-(2-fluorophenyl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468939
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941
4-chloro-2-N-pentyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 115468800
7-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)quinazolin-4-amine
CID 133322606

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine (CID 112657083) is 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine is CSCC(C)N(C)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The InChIKey is AYZSOJCTNXBHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-8(7-15-3)14(2)11-6-9(12)4-5-10(11)13/h4-6,8H,7,13H2,1-3H3.
What are the key properties of 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine has a molecular weight of 244.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 112657083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).