2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile

C16H24N2S — CID 107755086

IUPAC2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile
SMILESCCNC(C#N)(CSCCC(C)C)c1ccccc1
InChIInChI=1S/C16H24N2S/c1-4-18-16(12-17,13-19-11-10-14(2)3)15-8-6-5-7-9-15/h5-9,14,18H,4,10-11,13H2,1-3H3
InChIKeyDVUUPBRCHAENBG-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.79
Rot. Bonds8

About 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile

2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile (PubChem CID 107755086) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile
PubChem CID107755086
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile
SMILESCCNC(C#N)(CSCCC(C)C)c1ccccc1
InChIInChI=1S/C16H24N2S/c1-4-18-16(12-17,13-19-11-10-14(2)3)15-8-6-5-7-9-15/h5-9,14,18H,4,10-11,13H2,1-3H3
InChIKeyDVUUPBRCHAENBG-UHFFFAOYSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
CID 63120185
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
2-(ethylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanenitrile
CID 116693006
2-(ethylamino)-4-methoxy-2-phenylbutanenitrile
CID 116692894
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
4-(1-ethoxypropan-2-yloxy)-2-(ethylamino)-2-phenylbutanenitrile
CID 103489776
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 63120186
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
4-(2-ethoxyethoxy)-2-(ethylamino)-2-phenylbutanenitrile
CID 116692834
2-(ethylamino)-2-phenyl-4-(2-propoxyethoxy)butanenitrile
CID 116692980
3-cyclobutyloxy-2-(ethylamino)-2-phenylpropanenitrile
CID 55041215
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
CID 116693325

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile?
The IUPAC name of 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile (CID 107755086) is 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile.
What is the SMILES notation for 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile?
The canonical SMILES for 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile is CCNC(C#N)(CSCCC(C)C)c1ccccc1.
What is the InChIKey of 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile?
The InChIKey is DVUUPBRCHAENBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-4-18-16(12-17,13-19-11-10-14(2)3)15-8-6-5-7-9-15/h5-9,14,18H,4,10-11,13H2,1-3H3.
What are the key properties of 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile?
2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile has a molecular weight of 276.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-(3-methylbutylsulfanyl)-2-phenylpropanenitrile is sourced from PubChem (CID 107755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).