ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile

C23H29N — CID 153373655

IUPACethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCC.Cc1ccc(-c2ccc(C3CCC(C)(C#N)CC3)cc2)cc1
InChIInChI=1S/C21H23N.C2H6/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(2,15-22)14-12-20;1-2/h3-10,20H,11-14H2,1-2H3;1-2H3
InChIKeyFXEIUUGTHZBRNO-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.88
Rot. Bonds2

About ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile

ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 153373655) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Nameethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID153373655
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Nameethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCC.Cc1ccc(-c2ccc(C3CCC(C)(C#N)CC3)cc2)cc1
InChIInChI=1S/C21H23N.C2H6/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(2,15-22)14-12-20;1-2/h3-10,20H,11-14H2,1-2H3;1-2H3
InChIKeyFXEIUUGTHZBRNO-UHFFFAOYSA-N
XLogP6.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320
1-cyclopropyl-4-methylbenzene;ethane;methane
CID 164862835
1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene
CID 122468495
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
N-[4-(4,4-dimethylcyclohexyl)phenyl]-N,4-dimethylaniline
CID 138456770
1-cyclopropyl-4-methylbenzene;methanol
CID 143290478
nonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),6(46),7,9(45),10(44),11,13(43),14(42),15,17(41),22,24,26,28,30,33,35,37-octadecaene
CID 135033819
ethane;4-(4-methylphenyl)piperidine
CID 145467036
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
1-(1-deuterio-4,4-dimethylcyclohexyl)-4-(4-methylphenyl)benzene
CID 155785049
CID 59940181
CID 59940181
[4-[4-(4-methylphenyl)phenyl]cyclohexyl]methylsilane
CID 123942923

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 153373655) is ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile is CC.Cc1ccc(-c2ccc(C3CCC(C)(C#N)CC3)cc2)cc1.
What is the InChIKey of ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is FXEIUUGTHZBRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.C2H6/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)20-11-13-21(2,15-22)14-12-20;1-2/h3-10,20H,11-14H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile?
ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 319.49 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 153373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).