1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine

C13H19ClN2S — CID 55131488

IUPAC1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-10(15-2)11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyXOJKAZUMUBEUBK-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.17
Rot. Bonds3

About 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine

1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine (PubChem CID 55131488) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine
PubChem CID55131488
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCSCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-10(15-2)11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyXOJKAZUMUBEUBK-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The IUPAC name of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine (CID 55131488) is 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine is CNC(C)c1ccc(N2CCSCC2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine?
The InChIKey is XOJKAZUMUBEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-10(15-2)11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine?
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine has a molecular weight of 270.83 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-thiomorpholin-4-ylphenyl)-N-methylethanamine is sourced from PubChem (CID 55131488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).