5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C12H17Cl2NS — CID 114846814

IUPAC5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C12H17Cl2NS/c1-9(8-16-3)15(2)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyLLTLLENGDVAUKQ-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.27
Rot. Bonds5

About 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 114846814) has the molecular formula C12H17Cl2NS and a molecular weight of 278.25 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID114846814
Molecular FormulaC12H17Cl2NS
Molecular Weight278.25 g/mol
Exact Mass277.05
IUPAC Name5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C12H17Cl2NS/c1-9(8-16-3)15(2)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyLLTLLENGDVAUKQ-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
[2-[butan-2-yl(methyl)amino]-4-chlorophenyl]methanol
CID 114845222
2-[5-chloro-2-(hydroxymethyl)-N-methylanilino]propan-1-ol
CID 114845855
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
[4-chloro-2-[methyl(pentan-2-yl)amino]phenyl]methanol
CID 114845260
2-(aminomethyl)-5-chloro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 63082311
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 114846814) is 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is CSCC(C)N(C)c1cc(Cl)ccc1CCl.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is LLTLLENGDVAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NS/c1-9(8-16-3)15(2)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 278.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 114846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).