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

C13H20N2S — CID 115652255

IUPAC4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
SMILESCc1ccc(CNCC(C)(C)CCC#N)s1
InChIInChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-10-13(2,3)7-4-8-14/h5-6,15H,4,7,9-10H2,1-3H3
InChIKeyVPEJXQZHOAZQGO-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.48
Rot. Bonds6

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

4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile (PubChem CID 115652255) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
PubChem CID115652255
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
SMILESCc1ccc(CNCC(C)(C)CCC#N)s1
InChIInChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-10-13(2,3)7-4-8-14/h5-6,15H,4,7,9-10H2,1-3H3
InChIKeyVPEJXQZHOAZQGO-UHFFFAOYSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pentanenitrile
CID 113489849
2-methyl-1-N-[(5-methylthiophen-2-yl)methyl]propane-1,2-diamine
CID 62056560
5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 62056210
2,2-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 65254097
4,4-dimethyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentanenitrile
CID 115652749
3-(5-methylthiophen-2-yl)propanenitrile
CID 67437836
2,2-dimethyl-4-(5-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 65308375
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4,4-dimethylpentanenitrile
CID 113240748
2-methyl-1-methylsulfanyl-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 111437042
3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine
CID 65296351
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
2-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963375

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile (CID 115652255) is 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile is Cc1ccc(CNCC(C)(C)CCC#N)s1.
What is the InChIKey of 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
The InChIKey is VPEJXQZHOAZQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-5-6-12(16-11)9-15-10-13(2,3)7-4-8-14/h5-6,15H,4,7,9-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile?
4,4-dimethyl-5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile has a molecular weight of 236.38 g/mol, XLogP of 3.48, 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-[(5-methylthiophen-2-yl)methylamino]pentanenitrile is sourced from PubChem (CID 115652255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).