2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile

C16H22N2S — CID 116693340

IUPAC2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
SMILESN#CC(N)(CCSCC1CCCC1)c1ccccc1
InChIInChI=1S/C16H22N2S/c17-13-16(18,15-8-2-1-3-9-15)10-11-19-12-14-6-4-5-7-14/h1-3,8-9,14H,4-7,10-12,18H2
InChIKeyFQVZXRILUCSBQM-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.68
Rot. Bonds6

About 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile

2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile (PubChem CID 116693340) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
PubChem CID116693340
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
SMILESN#CC(N)(CCSCC1CCCC1)c1ccccc1
InChIInChI=1S/C16H22N2S/c17-13-16(18,15-8-2-1-3-9-15)10-11-19-12-14-6-4-5-7-14/h1-3,8-9,14H,4-7,10-12,18H2
InChIKeyFQVZXRILUCSBQM-UHFFFAOYSA-N
XLogP3.68
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.68
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

4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
CID 65256662
2-amino-4-[cyclohexyl(methyl)amino]-2-phenylbutanenitrile
CID 116692337
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-amino-4-(2-cyclopropylethoxy)-2-phenylbutanenitrile
CID 114157788
2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231878
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
CID 63120185
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 63120186
2-amino-4-(2-ethylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692385
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile (CID 116693340) is 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile is N#CC(N)(CCSCC1CCCC1)c1ccccc1.
What is the InChIKey of 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile?
The InChIKey is FQVZXRILUCSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c17-13-16(18,15-8-2-1-3-9-15)10-11-19-12-14-6-4-5-7-14/h1-3,8-9,14H,4-7,10-12,18H2.
What are the key properties of 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile?
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile has a molecular weight of 274.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile is sourced from PubChem (CID 116693340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).