4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile

C15H22N2S — CID 66347460

IUPAC4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCCNCc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C15H22N2S/c1-4-17-11-13-6-5-7-14(10-13)18-9-8-15(2,3)12-16/h5-7,10,17H,4,8-9,11H2,1-3H3
InChIKeyUXTAMLKGTHTOQR-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.83
Rot. Bonds7

About 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile

4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 66347460) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
PubChem CID66347460
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCCNCc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C15H22N2S/c1-4-17-11-13-6-5-7-14(10-13)18-9-8-15(2,3)12-16/h5-7,10,17H,4,8-9,11H2,1-3H3
InChIKeyUXTAMLKGTHTOQR-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile (CID 66347460) is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile is CCNCc1cccc(SCCC(C)(C)C#N)c1.
What is the InChIKey of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is UXTAMLKGTHTOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-4-17-11-13-6-5-7-14(10-13)18-9-8-15(2,3)12-16/h5-7,10,17H,4,8-9,11H2,1-3H3.
What are the key properties of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile?
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66347460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).