4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile

C13H18N2OS — CID 113424502

IUPAC4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
SMILESCC(CS(C)=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2OS/c1-10(9-17(3)16)15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3
InChIKeyHATYLNNFLBBCPF-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.98
Rot. Bonds5

About 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile

4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile (PubChem CID 113424502) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
PubChem CID113424502
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
SMILESCC(CS(C)=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2OS/c1-10(9-17(3)16)15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3
InChIKeyHATYLNNFLBBCPF-UHFFFAOYSA-N
XLogP1.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 104537779
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-methylsulfinylpropan-2-amine
CID 104537498
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
CID 61473442
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile (CID 113424502) is 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile is CC(CS(C)=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile?
The InChIKey is HATYLNNFLBBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(9-17(3)16)15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3.
What are the key properties of 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile?
4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile has a molecular weight of 250.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 113424502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).