4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile

C14H22N2S — CID 113489849

IUPAC4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile
SMILESCc1ccc(C(C)NCC(C)(C)CCC#N)s1
InChIInChI=1S/C14H22N2S/c1-11-6-7-13(17-11)12(2)16-10-14(3,4)8-5-9-15/h6-7,12,16H,5,8,10H2,1-4H3
InChIKeyZSFQMEFRDLVACG-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.04
Rot. Bonds6

About 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile

4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile (PubChem CID 113489849) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile
PubChem CID113489849
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile
SMILESCc1ccc(C(C)NCC(C)(C)CCC#N)s1
InChIInChI=1S/C14H22N2S/c1-11-6-7-13(17-11)12(2)16-10-14(3,4)8-5-9-15/h6-7,12,16H,5,8,10H2,1-4H3
InChIKeyZSFQMEFRDLVACG-UHFFFAOYSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 115652255
4,4-dimethyl-5-[1-(5-methylfuran-2-yl)ethylamino]pentanenitrile
CID 113489749
2,2,2-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 24696263
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
3,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 61473830
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489727
4,4-dimethyl-5-[[(1R)-1-pyridin-2-ylethyl]amino]pentanenitrile
CID 113489921
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
2,3,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 83141831
2,2-difluoro-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-1-ol
CID 104860525
N-(2-fluoroethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 80694036
(2R)-1-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 103906827

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile (CID 113489849) is 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile is Cc1ccc(C(C)NCC(C)(C)CCC#N)s1.
What is the InChIKey of 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile?
The InChIKey is ZSFQMEFRDLVACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11-6-7-13(17-11)12(2)16-10-14(3,4)8-5-9-15/h6-7,12,16H,5,8,10H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile?
4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile has a molecular weight of 250.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile is sourced from PubChem (CID 113489849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).