4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline

C11H16ClNS — CID 112661837

IUPAC4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(CCl)cc1
InChIInChI=1S/C11H16ClNS/c1-13(7-8-14-2)11-5-3-10(9-12)4-6-11/h3-6H,7-9H2,1-2H3
InChIKeyGBHDEMFGXSEYPK-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.22
Rot. Bonds5

About 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline

4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 112661837) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
PubChem CID112661837
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(CCl)cc1
InChIInChI=1S/C11H16ClNS/c1-13(7-8-14-2)11-5-3-10(9-12)4-6-11/h3-6H,7-9H2,1-2H3
InChIKeyGBHDEMFGXSEYPK-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline (CID 112661837) is 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline is CSCCN(C)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is GBHDEMFGXSEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-13(7-8-14-2)11-5-3-10(9-12)4-6-11/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline?
4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 229.78 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112661837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).