4-(2-methylbutan-2-yl)benzonitrile

C12H15N — CID 20726493

IUPAC4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N/c1-4-12(2,3)11-7-5-10(9-13)6-8-11/h5-8H,4H2,1-3H3
InChIKeyQQULCUVAHOODHL-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.25
Rot. Bonds2

About 4-(2-methylbutan-2-yl)benzonitrile

4-(2-methylbutan-2-yl)benzonitrile (PubChem CID 20726493) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)benzonitrile
PubChem CID20726493
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N/c1-4-12(2,3)11-7-5-10(9-13)6-8-11/h5-8H,4H2,1-3H3
InChIKeyQQULCUVAHOODHL-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
4-[2,5-dimethyl-5-(4-methylphenyl)hexan-2-yl]benzonitrile
CID 167273285
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
4-(2-methyl-1-nitropropan-2-yl)benzonitrile
CID 4255416
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 22685806
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)benzonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)benzonitrile (CID 20726493) is 4-(2-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)benzonitrile is CCC(C)(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methylbutan-2-yl)benzonitrile?
The InChIKey is QQULCUVAHOODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-4-12(2,3)11-7-5-10(9-13)6-8-11/h5-8H,4H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)benzonitrile?
4-(2-methylbutan-2-yl)benzonitrile has a molecular weight of 173.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 20726493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).