4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile

C17H26N2S — CID 66349283

IUPAC4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C17H26N2S/c1-16(2,3)19-12-14-7-6-8-15(11-14)20-10-9-17(4,5)13-18/h6-8,11,19H,9-10,12H2,1-5H3
InChIKeySCKKKMILMZEGHW-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.61
Rot. Bonds6

About 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile

4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 66349283) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
PubChem CID66349283
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C17H26N2S/c1-16(2,3)19-12-14-7-6-8-15(11-14)20-10-9-17(4,5)13-18/h6-8,11,19H,9-10,12H2,1-5H3
InChIKeySCKKKMILMZEGHW-UHFFFAOYSA-N
XLogP4.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile (CID 66349283) is 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is SCKKKMILMZEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-16(2,3)19-12-14-7-6-8-15(11-14)20-10-9-17(4,5)13-18/h6-8,11,19H,9-10,12H2,1-5H3.
What are the key properties of 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile?
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 290.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66349283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).