4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile

C17H32N2S — CID 115985822

IUPAC4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile
SMILESCCC(CSC)N(C)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H32N2S/c1-7-15(12-20-6)19(5)16-10-14(17(2,3)4)9-8-13(16)11-18/h13-16H,7-10,12H2,1-6H3
InChIKeyYVFPRQOYXAFKBP-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.41
Rot. Bonds5

About 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile

4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 115985822) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile
PubChem CID115985822
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile
SMILESCCC(CSC)N(C)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C17H32N2S/c1-7-15(12-20-6)19(5)16-10-14(17(2,3)4)9-8-13(16)11-18/h13-16H,7-10,12H2,1-6H3
InChIKeyYVFPRQOYXAFKBP-UHFFFAOYSA-N
XLogP4.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
CID 63693484
4-tert-butyl-2-[cyclopropylmethyl(ethyl)amino]cyclohexane-1-carbonitrile
CID 63956800
4-tert-butyl-2-[cyclohexylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63513459
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 81056596
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
4-tert-butyl-2-[2-hydroxyethyl(propyl)amino]cyclohexane-1-carbonitrile
CID 61425333
2-[2-hydroxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55060778
4-(2-methylbutan-2-yl)-2-[methyl(3-methylbutyl)amino]cyclohexane-1-carbonitrile
CID 63513627
4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
CID 43292132
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile (CID 115985822) is 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile is CCC(CSC)N(C)C1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is YVFPRQOYXAFKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-7-15(12-20-6)19(5)16-10-14(17(2,3)4)9-8-13(16)11-18/h13-16H,7-10,12H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile?
4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 296.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 115985822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).