2-methyl-2-[(4-methylphenyl)methyl]butanenitrile

C13H17N — CID 65376608

IUPAC2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
SMILESCCC(C)(C#N)Cc1ccc(C)cc1
InChIInChI=1S/C13H17N/c1-4-13(3,10-14)9-12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyZTJHJAVGBLPLLU-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.48
Rot. Bonds3

About 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile

2-methyl-2-[(4-methylphenyl)methyl]butanenitrile (PubChem CID 65376608) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
PubChem CID65376608
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
SMILESCCC(C)(C#N)Cc1ccc(C)cc1
InChIInChI=1S/C13H17N/c1-4-13(3,10-14)9-12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyZTJHJAVGBLPLLU-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-2-methylbutanenitrile
CID 65377862
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutanenitrile
CID 107898493
(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide
CID 135070545
2-hydrazinyl-2-methyl-3-(4-methylphenyl)propanenitrile
CID 82125509
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
3-[(4-methylphenyl)methyl]pentan-3-ol
CID 60799364
2-methyl-2-[(4-methylphenyl)methylamino]propanenitrile
CID 28702607
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954
N,2-dimethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62723481
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile?
The IUPAC name of 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile (CID 65376608) is 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile is CCC(C)(C#N)Cc1ccc(C)cc1.
What is the InChIKey of 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile?
The InChIKey is ZTJHJAVGBLPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-13(3,10-14)9-12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile?
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methylphenyl)methyl]butanenitrile is sourced from PubChem (CID 65376608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).