1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine

C17H21NO2S — CID 43480214

IUPAC1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
SMILESCNC(c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-12-5-6-15(11-13(12)2)17(18-3)14-7-9-16(10-8-14)21(4,19)20/h5-11,17-18H,1-4H3
InChIKeyMXLFMAFRMGTDHW-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.02
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine

1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 43480214) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
PubChem CID43480214
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
SMILESCNC(c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C17H21NO2S/c1-12-5-6-15(11-13(12)2)17(18-3)14-7-9-16(10-8-14)21(4,19)20/h5-11,17-18H,1-4H3
InChIKeyMXLFMAFRMGTDHW-UHFFFAOYSA-N
XLogP3.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
N-{[(4-methylphenyl)sulfonyl]methyl}-2-naphthalenecarbothioamide
CID 1006357
4-methyl-N-{[(4-methylphenyl)sulfonyl]methyl}benzenecarbothioamide
CID 845855
N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919839
(2-(4-(methylthio)benzyl)phenyl)-N-methylmethanamine
CID 44568693
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882672
N,N-dimethyl-N'-(2-methylbenzyl)-N'-[4-(methylsulfonyl)benzyl]ethane-1,2-diamine
CID 46993363
N-((4-fluoro-1-(4-(methylsulfonyl) benzyl)piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453535
3-methyl-N-{[(4-methylphenyl)sulfonyl]methyl}benzenecarbothioamide
CID 845950
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
7-(phenylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 46882673
[(4-Methanesulfonylphenyl)methyl](methyl)amine
CID 22386825

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine (CID 43480214) is 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine is CNC(c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is MXLFMAFRMGTDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-5-6-15(11-13(12)2)17(18-3)14-7-9-16(10-8-14)21(4,19)20/h5-11,17-18H,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine?
1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 43480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).