3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile

C13H17N3S — CID 63223288

IUPAC3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1sccc1C#CCN
InChIInChI=1S/C13H17N3S/c1-11(5-8-15)16(2)10-13-12(4-3-7-14)6-9-17-13/h6,9,11H,5,7,10,14H2,1-2H3
InChIKeyHDPYIYTYINONDK-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.79
Rot. Bonds4

About 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile

3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile (PubChem CID 63223288) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
PubChem CID63223288
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1sccc1C#CCN
InChIInChI=1S/C13H17N3S/c1-11(5-8-15)16(2)10-13-12(4-3-7-14)6-9-17-13/h6,9,11H,5,7,10,14H2,1-2H3
InChIKeyHDPYIYTYINONDK-UHFFFAOYSA-N
XLogP1.79
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile (CID 63223288) is 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1sccc1C#CCN.
What is the InChIKey of 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
The InChIKey is HDPYIYTYINONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-11(5-8-15)16(2)10-13-12(4-3-7-14)6-9-17-13/h6,9,11H,5,7,10,14H2,1-2H3.
What are the key properties of 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile?
3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile has a molecular weight of 247.37 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 63223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).