N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine

C16H22N2S — CID 107366906

IUPACN'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
SMILESNCCCN(CCc1cccs1)Cc1ccccc1
InChIInChI=1S/C16H22N2S/c17-10-5-11-18(12-9-16-8-4-13-19-16)14-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14,17H2
InChIKeyMCXNMTIJTMDRBA-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.14
Rot. Bonds8

About N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine

N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine (PubChem CID 107366906) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
PubChem CID107366906
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine
SMILESNCCCN(CCc1cccs1)Cc1ccccc1
InChIInChI=1S/C16H22N2S/c17-10-5-11-18(12-9-16-8-4-13-19-16)14-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14,17H2
InChIKeyMCXNMTIJTMDRBA-UHFFFAOYSA-N
XLogP3.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine (CID 107366906) is N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine is NCCCN(CCc1cccs1)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine?
The InChIKey is MCXNMTIJTMDRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c17-10-5-11-18(12-9-16-8-4-13-19-16)14-15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14,17H2.
What are the key properties of N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine?
N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine has a molecular weight of 274.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(2-thiophen-2-ylethyl)propane-1,3-diamine is sourced from PubChem (CID 107366906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).