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

C19H21NO — CID 43237648

IUPAC4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
SMILESCc1cc(C(C)(C)C)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H21NO/c1-14-11-17(19(2,3)4)9-10-18(14)21-13-16-7-5-15(12-20)6-8-16/h5-11H,13H2,1-4H3
InChIKeyKLTFEBQKQHYJDY-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.74
Rot. Bonds3

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

4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile (PubChem CID 43237648) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
PubChem CID43237648
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
SMILESCc1cc(C(C)(C)C)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C19H21NO/c1-14-11-17(19(2,3)4)9-10-18(14)21-13-16-7-5-15(12-20)6-8-16/h5-11H,13H2,1-4H3
InChIKeyKLTFEBQKQHYJDY-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-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
CID 7505996
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile (CID 43237648) is 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile is Cc1cc(C(C)(C)C)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile?
The InChIKey is KLTFEBQKQHYJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-11-17(19(2,3)4)9-10-18(14)21-13-16-7-5-15(12-20)6-8-16/h5-11H,13H2,1-4H3.
What are the key properties of 4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile?
4-[(4-tert-butyl-2-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-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43237648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).