2-benzyl-4-tert-butyl-6-methylbenzonitrile

C19H21N — CID 20691436

IUPAC2-benzyl-4-tert-butyl-6-methylbenzonitrile
SMILESCc1cc(C(C)(C)C)cc(Cc2ccccc2)c1C#N
InChIInChI=1S/C19H21N/c1-14-10-17(19(2,3)4)12-16(18(14)13-20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3
InChIKeyRKGBCLGLPQNTSC-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.76
Rot. Bonds2

About 2-benzyl-4-tert-butyl-6-methylbenzonitrile

2-benzyl-4-tert-butyl-6-methylbenzonitrile (PubChem CID 20691436) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-benzyl-4-tert-butyl-6-methylbenzonitrile.

Molecular Properties

Compound Name2-benzyl-4-tert-butyl-6-methylbenzonitrile
PubChem CID20691436
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name2-benzyl-4-tert-butyl-6-methylbenzonitrile
SMILESCc1cc(C(C)(C)C)cc(Cc2ccccc2)c1C#N
InChIInChI=1S/C19H21N/c1-14-10-17(19(2,3)4)12-16(18(14)13-20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3
InChIKeyRKGBCLGLPQNTSC-UHFFFAOYSA-N
XLogP4.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
2-benzyl-4,6-dimethoxybenzonitrile
CID 101073971
2-[(4-cyanophenyl)methyl]-6-methylbenzonitrile
CID 170289973
4-benzyl-6-methyl-2-oxo-1-piperidin-1-ylpyridine-3-carbonitrile
CID 10149622
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024
5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 70686743
2-benzyl-4,5-ditert-butylphenol
CID 21430785
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
4-benzyl-3-methylaniline
CID 12846586
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-tert-butyl-6-methylbenzonitrile?
The IUPAC name of 2-benzyl-4-tert-butyl-6-methylbenzonitrile (CID 20691436) is 2-benzyl-4-tert-butyl-6-methylbenzonitrile.
What is the SMILES notation for 2-benzyl-4-tert-butyl-6-methylbenzonitrile?
The canonical SMILES for 2-benzyl-4-tert-butyl-6-methylbenzonitrile is Cc1cc(C(C)(C)C)cc(Cc2ccccc2)c1C#N.
What is the InChIKey of 2-benzyl-4-tert-butyl-6-methylbenzonitrile?
The InChIKey is RKGBCLGLPQNTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-14-10-17(19(2,3)4)12-16(18(14)13-20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-benzyl-4-tert-butyl-6-methylbenzonitrile?
2-benzyl-4-tert-butyl-6-methylbenzonitrile has a molecular weight of 263.38 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-tert-butyl-6-methylbenzonitrile is sourced from PubChem (CID 20691436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).