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

C16H19NO2S — CID 43198499

IUPAC(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCc1ccc(C(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
InChIKeyLYPSECGRLXHVEJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.76
Rot. Bonds3

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

(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine (PubChem CID 43198499) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
PubChem CID43198499
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine
SMILESCc1ccc(C(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
InChIKeyLYPSECGRLXHVEJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine (CID 43198499) is (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine is Cc1ccc(C(N)c2cccc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
The InChIKey is LYPSECGRLXHVEJ-UHFFFAOYSA-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.
What are the key properties of (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine?
(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 (2,4-dimethylphenyl)-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 43198499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).