4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile

C16H24N2S — CID 65251700

IUPAC4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCCNC(C)c1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2S/c1-5-18-13(2)14-7-6-8-15(11-14)19-10-9-16(3,4)12-17/h6-8,11,13,18H,5,9-10H2,1-4H3
InChIKeyCZVKUCGTVDMZBP-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.39
Rot. Bonds7

About 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile

4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 65251700) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
PubChem CID65251700
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCCNC(C)c1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2S/c1-5-18-13(2)14-7-6-8-15(11-14)19-10-9-16(3,4)12-17/h6-8,11,13,18H,5,9-10H2,1-4H3
InChIKeyCZVKUCGTVDMZBP-UHFFFAOYSA-N
XLogP4.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
CID 64665070
6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile (CID 65251700) is 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile is CCNC(C)c1cccc(SCCC(C)(C)C#N)c1.
What is the InChIKey of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is CZVKUCGTVDMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-5-18-13(2)14-7-6-8-15(11-14)19-10-9-16(3,4)12-17/h6-8,11,13,18H,5,9-10H2,1-4H3.
What are the key properties of 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 276.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).