2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile

C13H21N3S — CID 84817353

IUPAC2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile
SMILESCCN(CC)CCCNC(C#N)c1ccsc1
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)8-5-7-15-13(10-14)12-6-9-17-11-12/h6,9,11,13,15H,3-5,7-8H2,1-2H3
InChIKeyFHQLZAVWHBFQEU-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.63
Rot. Bonds8

About 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile

2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile (PubChem CID 84817353) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile
PubChem CID84817353
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile
SMILESCCN(CC)CCCNC(C#N)c1ccsc1
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)8-5-7-15-13(10-14)12-6-9-17-11-12/h6,9,11,13,15H,3-5,7-8H2,1-2H3
InChIKeyFHQLZAVWHBFQEU-UHFFFAOYSA-N
XLogP2.63
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-2-thiophen-3-ylacetonitrile
CID 84816606
2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile
CID 84817819
N-[3-[[cyano(thiophen-3-yl)methyl]amino]propyl]acetamide
CID 84817868
N-[2-[[cyano(thiophen-3-yl)methyl]amino]ethyl]acetamide
CID 84816863
2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile
CID 61347182
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetonitrile
CID 61005956
2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
CID 84817292
N',N'-dimethyl-N-(1-thiophen-3-ylethyl)propane-1,3-diamine
CID 53274606
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
2-[4-(diethylaminomethyl)phenyl]-2-(propylamino)acetonitrile
CID 84816523

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile?
The IUPAC name of 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile (CID 84817353) is 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile is CCN(CC)CCCNC(C#N)c1ccsc1.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile?
The InChIKey is FHQLZAVWHBFQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-16(4-2)8-5-7-15-13(10-14)12-6-9-17-11-12/h6,9,11,13,15H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile?
2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile has a molecular weight of 251.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile is sourced from PubChem (CID 84817353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).