4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile

C19H21NO — CID 22688350

IUPAC4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
SMILESCc1cccc(C(C)(C)C)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H21NO/c1-14-6-5-7-17(19(2,3)4)18(14)21-13-16-10-8-15(12-20)9-11-16/h5-11H,13H2,1-4H3
InChIKeyKDORGBSNVVBLFI-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.74
Rot. Bonds3

About 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile

4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile (PubChem CID 22688350) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
PubChem CID22688350
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
SMILESCc1cccc(C(C)(C)C)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H21NO/c1-14-6-5-7-17(19(2,3)4)18(14)21-13-16-10-8-15(12-20)9-11-16/h5-11H,13H2,1-4H3
InChIKeyKDORGBSNVVBLFI-UHFFFAOYSA-N
XLogP4.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
CID 107107572
2-(2-tert-butyl-6-methylphenoxy)propanenitrile
CID 22688506
2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
[2-[(4-tert-butylphenyl)methoxy]-3-methylphenyl]methanamine
CID 115951807
2-(2-tert-butyl-6-methylphenoxy)ethanethioamide
CID 7745474
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
CID 28750060
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60889745

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile (CID 22688350) is 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile is Cc1cccc(C(C)(C)C)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile?
The InChIKey is KDORGBSNVVBLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-6-5-7-17(19(2,3)4)18(14)21-13-16-10-8-15(12-20)9-11-16/h5-11H,13H2,1-4H3.
What are the key properties of 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile?
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile has a molecular weight of 279.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).