3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene

C25H31N — CID 162101040

IUPAC3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
SMILESC#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H16.C12H15N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)8-10-5-4-6-11(7-10)9-13/h1,6-9H,10H2,2-4H3;4-7H,8H2,1-3H3
InChIKeyZEWQQHBATMDTFV-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.40
Rot. Bonds2

About 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene

3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene (PubChem CID 162101040) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
PubChem CID162101040
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
SMILESC#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H16.C12H15N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)8-10-5-4-6-11(7-10)9-13/h1,6-9H,10H2,2-4H3;4-7H,8H2,1-3H3
InChIKeyZEWQQHBATMDTFV-UHFFFAOYSA-N
XLogP6.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-propylbenzonitrile
CID 18415311
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-but-3-ynylbenzonitrile
CID 54192305
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
3-(phosphanylmethyl)benzonitrile
CID 143041927
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene?
The IUPAC name of 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene (CID 162101040) is 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene.
What is the SMILES notation for 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene?
The canonical SMILES for 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene is C#Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene?
The InChIKey is ZEWQQHBATMDTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16.C12H15N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-12(2,3)8-10-5-4-6-11(7-10)9-13/h1,6-9H,10H2,2-4H3;4-7H,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene?
3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene has a molecular weight of 345.53 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene is sourced from PubChem (CID 162101040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).