4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile

C19H27N — CID 65390567

IUPAC4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cc(C)c(CC2(C#N)CCC(C)(C)CC2)c(C)c1
InChIInChI=1S/C19H27N/c1-14-10-15(2)17(16(3)11-14)12-19(13-20)8-6-18(4,5)7-9-19/h10-11H,6-9,12H2,1-5H3
InChIKeyAZKLTIBQHKMUJR-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.26
Rot. Bonds2

About 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile

4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65390567) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65390567
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cc(C)c(CC2(C#N)CCC(C)(C)CC2)c(C)c1
InChIInChI=1S/C19H27N/c1-14-10-15(2)17(16(3)11-14)12-19(13-20)8-6-18(4,5)7-9-19/h10-11H,6-9,12H2,1-5H3
InChIKeyAZKLTIBQHKMUJR-UHFFFAOYSA-N
XLogP5.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile (CID 65390567) is 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile is Cc1cc(C)c(CC2(C#N)CCC(C)(C)CC2)c(C)c1.
What is the InChIKey of 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is AZKLTIBQHKMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-14-10-15(2)17(16(3)11-14)12-19(13-20)8-6-18(4,5)7-9-19/h10-11H,6-9,12H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile?
4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 269.43 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65390567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).