4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile

C19H21NO — CID 81273121

IUPAC4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C19H21NO/c1-13-6-9-17(19(3,4)5)18(10-13)21-16-8-7-15(12-20)14(2)11-16/h6-11H,1-5H3
InChIKeyAJZQVKVUGMJQPU-UHFFFAOYSA-N
MW279.38 g/mol
LogP5.26
Rot. Bonds2

About 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile

4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile (PubChem CID 81273121) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
PubChem CID81273121
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C19H21NO/c1-13-6-9-17(19(3,4)5)18(10-13)21-16-8-7-15(12-20)14(2)11-16/h6-11H,1-5H3
InChIKeyAJZQVKVUGMJQPU-UHFFFAOYSA-N
XLogP5.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
CID 63513427
4-(2-bromo-4-methylphenoxy)-2-methylbenzonitrile
CID 81273096
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
4-(2-chloro-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43364396
2-(2-tert-butyl-5-methylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107058931
3-(2-tert-butyl-5-methylphenoxy)aniline
CID 80752414
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326
N-[[4-(2-tert-butyl-5-methylphenoxy)phenyl]methyl]-2-cyanoacetamide
CID 22682093
4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
CID 104712581
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-2-methylbenzonitrile
CID 103174716
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile (CID 81273121) is 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile is Cc1ccc(C(C)(C)C)c(Oc2ccc(C#N)c(C)c2)c1.
What is the InChIKey of 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile?
The InChIKey is AJZQVKVUGMJQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-6-9-17(19(3,4)5)18(10-13)21-16-8-7-15(12-20)14(2)11-16/h6-11H,1-5H3.
What are the key properties of 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile?
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile has a molecular weight of 279.38 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81273121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).