N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine

C13H20N2OS — CID 80650758

IUPACN-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1SC1COC1
InChIInChI=1S/C13H20N2OS/c1-9(2)14-5-11-4-10(3)13(15-6-11)17-12-7-16-8-12/h4,6,9,12,14H,5,7-8H2,1-3H3
InChIKeyUJXMVQDWXFZBTI-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.38
Rot. Bonds5

About N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine

N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine (PubChem CID 80650758) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
PubChem CID80650758
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)cnc1SC1COC1
InChIInChI=1S/C13H20N2OS/c1-9(2)14-5-11-4-10(3)13(15-6-11)17-12-7-16-8-12/h4,6,9,12,14H,5,7-8H2,1-3H3
InChIKeyUJXMVQDWXFZBTI-UHFFFAOYSA-N
XLogP2.38
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine (CID 80650758) is N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)cnc1SC1COC1.
What is the InChIKey of N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is UJXMVQDWXFZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)14-5-11-4-10(3)13(15-6-11)17-12-7-16-8-12/h4,6,9,12,14H,5,7-8H2,1-3H3.
What are the key properties of N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine?
N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 252.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 80650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).