3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine

C13H26N2S — CID 106445450

IUPAC3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CSCCN1C
InChIInChI=1S/C13H26N2S/c1-5-6-14-12(9-11(2)3)13-10-16-8-7-15(13)4/h9,12-14H,5-8,10H2,1-4H3
InChIKeyRKAQWZACOKRVOQ-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.37
Rot. Bonds5

About 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine

3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine (PubChem CID 106445450) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine
PubChem CID106445450
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CSCCN1C
InChIInChI=1S/C13H26N2S/c1-5-6-14-12(9-11(2)3)13-10-16-8-7-15(13)4/h9,12-14H,5-8,10H2,1-4H3
InChIKeyRKAQWZACOKRVOQ-UHFFFAOYSA-N
XLogP2.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine?
The IUPAC name of 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine (CID 106445450) is 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CSCCN1C.
What is the InChIKey of 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine?
The InChIKey is RKAQWZACOKRVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-6-14-12(9-11(2)3)13-10-16-8-7-15(13)4/h9,12-14H,5-8,10H2,1-4H3.
What are the key properties of 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine?
3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine has a molecular weight of 242.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine is sourced from PubChem (CID 106445450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).