3-(2-cyano-2-ethylbutyl)benzonitrile

C14H16N2 — CID 82111107

IUPAC3-(2-cyano-2-ethylbutyl)benzonitrile
SMILESCCC(C#N)(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N2/c1-3-14(4-2,11-16)9-12-6-5-7-13(8-12)10-15/h5-8H,3-4,9H2,1-2H3
InChIKeyPJDNNPHTPXWQFP-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.43
Rot. Bonds4

About 3-(2-cyano-2-ethylbutyl)benzonitrile

3-(2-cyano-2-ethylbutyl)benzonitrile (PubChem CID 82111107) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(2-cyano-2-ethylbutyl)benzonitrile.

Molecular Properties

Compound Name3-(2-cyano-2-ethylbutyl)benzonitrile
PubChem CID82111107
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(2-cyano-2-ethylbutyl)benzonitrile
SMILESCCC(C#N)(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N2/c1-3-14(4-2,11-16)9-12-6-5-7-13(8-12)10-15/h5-8H,3-4,9H2,1-2H3
InChIKeyPJDNNPHTPXWQFP-UHFFFAOYSA-N
XLogP3.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
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3-(2-ethyl-2-methyloctyl)benzonitrile
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3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
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2-cyano-N-[(3-cyanophenyl)methyl]-2-propylpentanamide
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3-(phosphanylmethyl)benzonitrile
CID 143041927
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(2-iminopentyl)benzonitrile
CID 174650281
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
3-[(2-amino-2-methylbutoxy)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-2-ethylbutyl)benzonitrile?
The IUPAC name of 3-(2-cyano-2-ethylbutyl)benzonitrile (CID 82111107) is 3-(2-cyano-2-ethylbutyl)benzonitrile.
What is the SMILES notation for 3-(2-cyano-2-ethylbutyl)benzonitrile?
The canonical SMILES for 3-(2-cyano-2-ethylbutyl)benzonitrile is CCC(C#N)(CC)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-cyano-2-ethylbutyl)benzonitrile?
The InChIKey is PJDNNPHTPXWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-14(4-2,11-16)9-12-6-5-7-13(8-12)10-15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(2-cyano-2-ethylbutyl)benzonitrile?
3-(2-cyano-2-ethylbutyl)benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-2-ethylbutyl)benzonitrile is sourced from PubChem (CID 82111107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).