N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine

C12H17NOS — CID 79326298

IUPACN-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine
SMILESCNC(C)c1ccc(SC2COC2)cc1
InChIInChI=1S/C12H17NOS/c1-9(13-2)10-3-5-11(6-4-10)15-12-7-14-8-12/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyHQRYPERAZQAESP-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.46
Rot. Bonds4

About N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine

N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine (PubChem CID 79326298) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine
PubChem CID79326298
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine
SMILESCNC(C)c1ccc(SC2COC2)cc1
InChIInChI=1S/C12H17NOS/c1-9(13-2)10-3-5-11(6-4-10)15-12-7-14-8-12/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyHQRYPERAZQAESP-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine (CID 79326298) is N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine is CNC(C)c1ccc(SC2COC2)cc1.
What is the InChIKey of N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine?
The InChIKey is HQRYPERAZQAESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(13-2)10-3-5-11(6-4-10)15-12-7-14-8-12/h3-6,9,12-13H,7-8H2,1-2H3.
What are the key properties of N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine?
N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine has a molecular weight of 223.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(oxetan-3-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 79326298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).