2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile

C17H24N2S — CID 106011541

IUPAC2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NCCCC2CCCC2)c1C#N
InChIInChI=1S/C17H24N2S/c1-2-20-17-11-5-10-16(15(17)13-18)19-12-6-9-14-7-3-4-8-14/h5,10-11,14,19H,2-4,6-9,12H2,1H3
InChIKeyUQEQWAFBBBYFHR-UHFFFAOYSA-N
MW288.46 g/mol
LogP5.05
Rot. Bonds7

About 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile

2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile (PubChem CID 106011541) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
PubChem CID106011541
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(NCCCC2CCCC2)c1C#N
InChIInChI=1S/C17H24N2S/c1-2-20-17-11-5-10-16(15(17)13-18)19-12-6-9-14-7-3-4-8-14/h5,10-11,14,19H,2-4,6-9,12H2,1H3
InChIKeyUQEQWAFBBBYFHR-UHFFFAOYSA-N
XLogP5.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(3-cyclopentylpropylamino)benzonitrile
CID 106011522
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[2-(2-cyano-3-ethylsulfanylanilino)ethoxy]acetamide
CID 106236970
2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
CID 114546570
4-(3-cyclopentylpropylamino)naphthalene-1-carbonitrile
CID 106011557
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 106034672

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile (CID 106011541) is 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile is CCSc1cccc(NCCCC2CCCC2)c1C#N.
What is the InChIKey of 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile?
The InChIKey is UQEQWAFBBBYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-20-17-11-5-10-16(15(17)13-18)19-12-6-9-14-7-3-4-8-14/h5,10-11,14,19H,2-4,6-9,12H2,1H3.
What are the key properties of 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile?
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile has a molecular weight of 288.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 106011541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).