4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile

C12H24N2S — CID 115653859

IUPAC4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
SMILESCSCC(C)CNCC(C)(C)CCC#N
InChIInChI=1S/C12H24N2S/c1-11(9-15-4)8-14-10-12(2,3)6-5-7-13/h11,14H,5-6,8-10H2,1-4H3
InChIKeySSVHOLXSMNATBN-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.91
Rot. Bonds8

About 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile

4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile (PubChem CID 115653859) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
PubChem CID115653859
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
SMILESCSCC(C)CNCC(C)(C)CCC#N
InChIInChI=1S/C12H24N2S/c1-11(9-15-4)8-14-10-12(2,3)6-5-7-13/h11,14H,5-6,8-10H2,1-4H3
InChIKeySSVHOLXSMNATBN-UHFFFAOYSA-N
XLogP2.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-1-ol
CID 81411257
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 103699403
5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile
CID 103702172
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,4-dimethylpentanenitrile
CID 111467078
2-methyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]butan-2-ol
CID 79356294
5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
CID 114415340
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile (CID 115653859) is 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile is CSCC(C)CNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile?
The InChIKey is SSVHOLXSMNATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-11(9-15-4)8-14-10-12(2,3)6-5-7-13/h11,14H,5-6,8-10H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile?
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile has a molecular weight of 228.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile is sourced from PubChem (CID 115653859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).