3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile

C15H22N2S — CID 115231368

IUPAC3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCCSc1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C15H22N2S/c1-4-18-14-8-6-13(7-9-14)15(2,3)12-17-11-5-10-16/h6-9,17H,4-5,11-12H2,1-3H3
InChIKeyDKCJKPRHTRPIBV-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.58
Rot. Bonds7

About 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile

3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231368) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231368
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCCSc1ccc(C(C)(C)CNCCC#N)cc1
InChIInChI=1S/C15H22N2S/c1-4-18-14-8-6-13(7-9-14)15(2,3)12-17-11-5-10-16/h6-9,17H,4-5,11-12H2,1-3H3
InChIKeyDKCJKPRHTRPIBV-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile 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

2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351
1-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propan-2-one
CID 115235308
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile (CID 115231368) is 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile is CCSc1ccc(C(C)(C)CNCCC#N)cc1.
What is the InChIKey of 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is DKCJKPRHTRPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-18-14-8-6-13(7-9-14)15(2,3)12-17-11-5-10-16/h6-9,17H,4-5,11-12H2,1-3H3.
What are the key properties of 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).