2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile

C17H24N2OS — CID 116693325

IUPAC2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
SMILESCCNC(C#N)(CCSC1CCOCC1)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-2-19-17(14-18,15-6-4-3-5-7-15)10-13-21-16-8-11-20-12-9-16/h3-7,16,19H,2,8-13H2,1H3
InChIKeyPOXAJYZQQNOPEL-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.32
Rot. Bonds7

About 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile

2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile (PubChem CID 116693325) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
PubChem CID116693325
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
SMILESCCNC(C#N)(CCSC1CCOCC1)c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-2-19-17(14-18,15-6-4-3-5-7-15)10-13-21-16-8-11-20-12-9-16/h3-7,16,19H,2,8-13H2,1H3
InChIKeyPOXAJYZQQNOPEL-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
CID 62991048
2-(ethylamino)-4-methoxy-2-phenylbutanenitrile
CID 116692894
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
2-(ethylamino)-4-pentoxy-2-phenylbutanenitrile
CID 116692941
3-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-phenylpropanenitrile
CID 63120185
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
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)-2-phenyl-4-piperidin-1-ylbutanenitrile
CID 116692329

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile?
The IUPAC name of 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile (CID 116693325) is 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile?
The canonical SMILES for 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile is CCNC(C#N)(CCSC1CCOCC1)c1ccccc1.
What is the InChIKey of 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile?
The InChIKey is POXAJYZQQNOPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-19-17(14-18,15-6-4-3-5-7-15)10-13-21-16-8-11-20-12-9-16/h3-7,16,19H,2,8-13H2,1H3.
What are the key properties of 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile?
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile has a molecular weight of 304.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile is sourced from PubChem (CID 116693325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).