N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline

C19H20N2OS — CID 122150026

IUPACN-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCc1ccc2cc(CNc3cccc(CS(C)=O)c3)ccc2n1
InChIInChI=1S/C19H20N2OS/c1-14-6-8-17-10-15(7-9-19(17)21-14)12-20-18-5-3-4-16(11-18)13-23(2)22/h3-11,20H,12-13H2,1-2H3
InChIKeyLZKJJVBEORMEMB-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.03
Rot. Bonds5

About N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline

N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline (PubChem CID 122150026) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound NameN-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
PubChem CID122150026
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCc1ccc2cc(CNc3cccc(CS(C)=O)c3)ccc2n1
InChIInChI=1S/C19H20N2OS/c1-14-6-8-17-10-15(7-9-19(17)21-14)12-20-18-5-3-4-16(11-18)13-23(2)22/h3-11,20H,12-13H2,1-2H3
InChIKeyLZKJJVBEORMEMB-UHFFFAOYSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The IUPAC name of N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline (CID 122150026) is N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline is Cc1ccc2cc(CNc3cccc(CS(C)=O)c3)ccc2n1.
What is the InChIKey of N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline?
The InChIKey is LZKJJVBEORMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-14-6-8-17-10-15(7-9-19(17)21-14)12-20-18-5-3-4-16(11-18)13-23(2)22/h3-11,20H,12-13H2,1-2H3.
What are the key properties of N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline?
N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline has a molecular weight of 324.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 122150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).