3-tert-butyl-4-(2-methylpropoxy)benzonitrile

C15H21NO — CID 82263936

IUPAC3-tert-butyl-4-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(C)(C)C
InChIInChI=1S/C15H21NO/c1-11(2)10-17-14-7-6-12(9-16)8-13(14)15(3,4)5/h6-8,11H,10H2,1-5H3
InChIKeyMRVJORATDQPYID-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.89
Rot. Bonds3

About 3-tert-butyl-4-(2-methylpropoxy)benzonitrile

3-tert-butyl-4-(2-methylpropoxy)benzonitrile (PubChem CID 82263936) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methylpropoxy)benzonitrile
PubChem CID82263936
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-tert-butyl-4-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1ccc(C#N)cc1C(C)(C)C
InChIInChI=1S/C15H21NO/c1-11(2)10-17-14-7-6-12(9-16)8-13(14)15(3,4)5/h6-8,11H,10H2,1-5H3
InChIKeyMRVJORATDQPYID-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
CID 115468396
[3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-methylpropyl] thiocyanate
CID 112718833
1-[3-tert-butyl-4-(2-methylpropoxy)phenyl]propan-1-amine
CID 82263941
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-(2-cyanopropoxy)-4-(trifluoromethyl)benzonitrile
CID 163698209
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane
CID 83958252

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methylpropoxy)benzonitrile?
The IUPAC name of 3-tert-butyl-4-(2-methylpropoxy)benzonitrile (CID 82263936) is 3-tert-butyl-4-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 3-tert-butyl-4-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 3-tert-butyl-4-(2-methylpropoxy)benzonitrile is CC(C)COc1ccc(C#N)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2-methylpropoxy)benzonitrile?
The InChIKey is MRVJORATDQPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(2)10-17-14-7-6-12(9-16)8-13(14)15(3,4)5/h6-8,11H,10H2,1-5H3.
What are the key properties of 3-tert-butyl-4-(2-methylpropoxy)benzonitrile?
3-tert-butyl-4-(2-methylpropoxy)benzonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 82263936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).