(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine

C16H19NO2S — CID 28500829

IUPAC(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCc1ccc([C@@H](N)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C16H19NO2S/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)20(3,18)19/h4-10,16H,17H2,1-3H3/t16-/m0/s1
InChIKeyLYPSECGRLXHVEJ-INIZCTEOSA-N
MW289.40 g/mol
LogP2.76
Rot. Bonds3

About (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine

(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine (PubChem CID 28500829) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
PubChem CID28500829
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCc1ccc([C@@H](N)c2cccc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C16H19NO2S/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)20(3,18)19/h4-10,16H,17H2,1-3H3/t16-/m0/s1
InChIKeyLYPSECGRLXHVEJ-INIZCTEOSA-N
XLogP2.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
CID 28500831
(3-methylsulfonylphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 43110476
3-[amino-(2,4-dimethylphenyl)methyl]-N-methylaniline
CID 116936668
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
(2-chloro-4,5-difluorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 107475895
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
2-(3-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115790732
1-[chloro-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61085108
1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
[(4-fluoro-2-methylphenyl)-(3-methylsulfonylphenyl)methyl]hydrazine
CID 105302391
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160

Frequently Asked Questions

What is the IUPAC name of (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine (CID 28500829) is (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine is Cc1ccc([C@@H](N)c2cccc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The InChIKey is LYPSECGRLXHVEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)20(3,18)19/h4-10,16H,17H2,1-3H3/t16-/m0/s1.
What are the key properties of (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
(S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine has a molecular weight of 289.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 28500829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).