N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine

C10H14ClNO2S — CID 115263223

IUPACN-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
SMILESCN(CCl)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H14ClNO2S/c1-12(8-11)7-9-3-5-10(6-4-9)15(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyXMWIJDVPMYRIIH-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.72
Rot. Bonds4

About N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine

N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 115263223) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
PubChem CID115263223
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC NameN-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
SMILESCN(CCl)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C10H14ClNO2S/c1-12(8-11)7-9-3-5-10(6-4-9)15(2,13)14/h3-6H,7-8H2,1-2H3
InChIKeyXMWIJDVPMYRIIH-UHFFFAOYSA-N
XLogP1.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylsulfonylbenzylamine
CID 57421
Phenyl-N,N-bis(tosylmethyl)methanamine
CID 3787955
N-benzyl-N-methyl-4-(methylthio)benzenesulfonamide
CID 967344
(4-Methylsulfonylphenyl)methylazanium;chloride
CID 57420
1-[4-(Ethylsulfonyl)phenyl]methanamine
CID 17966626
4-((Dimethylamino)methyl)benzene-1-sulfonamide
CID 75525926
(4-Methanesulfinylphenyl)methanamine
CID 21620422
Bis(2-chloroethyl)-N-methyl-N-[(4-methylsulphonyl)-benzyl]ammonium chloride
CID 377476
Acetamide, N-isopropyl-N-(p-(methylsulfonyl)benzyl)-
CID 19226
4-Methylsulfonylbenzylamine hydrochloride
CID 2729269
[(4-Methanesulfinylphenyl)methyl](methyl)amine
CID 12153283
2-(Methanesulfonyl)benzylamine hydrochloride
CID 16218334

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine (CID 115263223) is N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine is CN(CCl)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is XMWIJDVPMYRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-12(8-11)7-9-3-5-10(6-4-9)15(2,13)14/h3-6H,7-8H2,1-2H3.
What are the key properties of N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 247.75 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 115263223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).