3-(2,2-dimethylbutyl)benzonitrile

C13H17N — CID 89172162

IUPAC3-(2,2-dimethylbutyl)benzonitrile
SMILESCCC(C)(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17N/c1-4-13(2,3)9-11-6-5-7-12(8-11)10-14/h5-8H,4,9H2,1-3H3
InChIKeyHNIBHORJEZTISE-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.54
Rot. Bonds3

About 3-(2,2-dimethylbutyl)benzonitrile

3-(2,2-dimethylbutyl)benzonitrile (PubChem CID 89172162) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylbutyl)benzonitrile
PubChem CID89172162
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-(2,2-dimethylbutyl)benzonitrile
SMILESCCC(C)(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17N/c1-4-13(2,3)9-11-6-5-7-12(8-11)10-14/h5-8H,4,9H2,1-3H3
InChIKeyHNIBHORJEZTISE-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-propylbenzonitrile
CID 18415311
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
CID 162101040
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
CID 64574024
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
CID 114493808
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
3-(2-iminopentyl)benzonitrile
CID 174650281
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutyl)benzonitrile?
The IUPAC name of 3-(2,2-dimethylbutyl)benzonitrile (CID 89172162) is 3-(2,2-dimethylbutyl)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethylbutyl)benzonitrile?
The canonical SMILES for 3-(2,2-dimethylbutyl)benzonitrile is CCC(C)(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethylbutyl)benzonitrile?
The InChIKey is HNIBHORJEZTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-13(2,3)9-11-6-5-7-12(8-11)10-14/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutyl)benzonitrile?
3-(2,2-dimethylbutyl)benzonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutyl)benzonitrile is sourced from PubChem (CID 89172162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).