2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine

C17H22N2OS — CID 79322858

IUPAC2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cc2ccccc2nc1SC1COC1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)18-9-13-8-12-6-4-5-7-15(12)19-16(13)21-14-10-20-11-14/h4-8,14,18H,9-11H2,1-3H3
InChIKeyHRJIIOVRQCATAE-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.61
Rot. Bonds4

About 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine

2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine (PubChem CID 79322858) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine
PubChem CID79322858
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cc2ccccc2nc1SC1COC1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)18-9-13-8-12-6-4-5-7-15(12)19-16(13)21-14-10-20-11-14/h4-8,14,18H,9-11H2,1-3H3
InChIKeyHRJIIOVRQCATAE-UHFFFAOYSA-N
XLogP3.61
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine (CID 79322858) is 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine is CC(C)(C)NCc1cc2ccccc2nc1SC1COC1.
What is the InChIKey of 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine?
The InChIKey is HRJIIOVRQCATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)18-9-13-8-12-6-4-5-7-15(12)19-16(13)21-14-10-20-11-14/h4-8,14,18H,9-11H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine?
2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine has a molecular weight of 302.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(oxetan-3-ylsulfanyl)quinolin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 79322858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).