2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile

C11H16N2S — CID 84817819

IUPAC2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile
SMILESCC(C)CCNC(C#N)c1ccsc1
InChIInChI=1S/C11H16N2S/c1-9(2)3-5-13-11(7-12)10-4-6-14-8-10/h4,6,8-9,11,13H,3,5H2,1-2H3
InChIKeyUXRNGNRUAHLTRN-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile

2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile (PubChem CID 84817819) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile.

Molecular Properties

Compound Name2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile
PubChem CID84817819
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile
SMILESCC(C)CCNC(C#N)c1ccsc1
InChIInChI=1S/C11H16N2S/c1-9(2)3-5-13-11(7-12)10-4-6-14-8-10/h4,6,8-9,11,13H,3,5H2,1-2H3
InChIKeyUXRNGNRUAHLTRN-UHFFFAOYSA-N
XLogP2.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylamino)-2-thiophen-3-ylacetonitrile
CID 84816606
N-[2-[[cyano(thiophen-3-yl)methyl]amino]ethyl]acetamide
CID 84816863
2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile
CID 84817353
N-[3-[[cyano(thiophen-3-yl)methyl]amino]propyl]acetamide
CID 84817868
2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 82020046
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
2-(furan-2-yl)-2-(3-methylbutylamino)acetonitrile
CID 55263890
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
(2S)-2-anilino-2-thiophen-3-ylacetonitrile
CID 40637942
2-(3-methylbutylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84817813
5-methyl-N-propyl-1-thiophen-3-ylhexan-1-amine
CID 83161557
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetonitrile
CID 82020101

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile?
The IUPAC name of 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile (CID 84817819) is 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile.
What is the SMILES notation for 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile?
The canonical SMILES for 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile is CC(C)CCNC(C#N)c1ccsc1.
What is the InChIKey of 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile?
The InChIKey is UXRNGNRUAHLTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-9(2)3-5-13-11(7-12)10-4-6-14-8-10/h4,6,8-9,11,13H,3,5H2,1-2H3.
What are the key properties of 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile?
2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile has a molecular weight of 208.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile is sourced from PubChem (CID 84817819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).