4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline

C15H18N2O2S — CID 21216751

IUPAC4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline
SMILESCOc1c(C)cc(N)c(CS(=O)c2ccccn2)c1C
InChIInChI=1S/C15H18N2O2S/c1-10-8-13(16)12(11(2)15(10)19-3)9-20(18)14-6-4-5-7-17-14/h4-8H,9,16H2,1-3H3
InChIKeyMHBOVPQVLVEMLD-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.60
Rot. Bonds4

About 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline

4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline (PubChem CID 21216751) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline
PubChem CID21216751
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline
SMILESCOc1c(C)cc(N)c(CS(=O)c2ccccn2)c1C
InChIInChI=1S/C15H18N2O2S/c1-10-8-13(16)12(11(2)15(10)19-3)9-20(18)14-6-4-5-7-17-14/h4-8H,9,16H2,1-3H3
InChIKeyMHBOVPQVLVEMLD-UHFFFAOYSA-N
XLogP2.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline?
The IUPAC name of 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline (CID 21216751) is 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline is COc1c(C)cc(N)c(CS(=O)c2ccccn2)c1C.
What is the InChIKey of 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline?
The InChIKey is MHBOVPQVLVEMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-8-13(16)12(11(2)15(10)19-3)9-20(18)14-6-4-5-7-17-14/h4-8H,9,16H2,1-3H3.
What are the key properties of 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline?
4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline has a molecular weight of 290.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethyl-2-(pyridin-2-ylsulfinylmethyl)aniline is sourced from PubChem (CID 21216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).