2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine

C15H26N2S — CID 115251371

IUPAC2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine
SMILESCCC(CN)CN(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-5-13(10-16)11-17(4)14-6-8-15(9-7-14)18-12(2)3/h6-9,12-13H,5,10-11,16H2,1-4H3
InChIKeyKWCLSCNTKFJQEN-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.61
Rot. Bonds7

About 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine

2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine (PubChem CID 115251371) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine
PubChem CID115251371
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine
SMILESCCC(CN)CN(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C15H26N2S/c1-5-13(10-16)11-17(4)14-6-8-15(9-7-14)18-12(2)3/h6-9,12-13H,5,10-11,16H2,1-4H3
InChIKeyKWCLSCNTKFJQEN-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine?
The IUPAC name of 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine (CID 115251371) is 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine.
What is the SMILES notation for 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine?
The canonical SMILES for 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine is CCC(CN)CN(C)c1ccc(SC(C)C)cc1.
What is the InChIKey of 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine?
The InChIKey is KWCLSCNTKFJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-13(10-16)11-17(4)14-6-8-15(9-7-14)18-12(2)3/h6-9,12-13H,5,10-11,16H2,1-4H3.
What are the key properties of 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine?
2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N'-(4-propan-2-ylsulfanylphenyl)propane-1,3-diamine is sourced from PubChem (CID 115251371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).