2-(4-Isobutylphenyl)propiononitrile
TL;DR: 2-(4-Isobutylphenyl)propiononitrile (CAS 58609-73-7) is a chemical compound with molecular formula C13H17N and molecular weight 187.1361 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[4-(2-methylpropyl)phenyl]propanenitrile
Also Known As: 2-(4-isobutylphenyl)propanenitrile, Ibuprofen nitrile, 2-[4-(2-methylpropyl)phenyl]propanenitrile, Ibu-CN, 2-(4-Isobutylphenyl)propionitrile
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H17N |
| Molecular Weight | 187.1361 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 187.1361 Da |
| Heavy Atoms | 14 |
| Complexity | 203.0 |
| SMILES | CC(C)CC1=CC=C(C=C1)C(C)C#N |
| InChIKey | PKQKHWNHCKNYSW-UHFFFAOYSA-N |
Chemical Property Profile of 2-(4-Isobutylphenyl)propiononitrile
Property Insights of 2-(4-Isobutylphenyl)propiononitrile
The XLogP value of 3.7 indicates that 2-(4-Isobutylphenyl)propiononitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 2-(4-Isobutylphenyl)propiononitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Isobutylphenyl)propiononitrile has 0 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-(4-Isobutylphenyl)propiononitrile?
The CAS number of 2-(4-Isobutylphenyl)propiononitrile is 58609-73-7.
What is the molecular formula of 2-(4-Isobutylphenyl)propiononitrile?
The molecular formula of 2-(4-Isobutylphenyl)propiononitrile is C13H17N.
What is the molecular weight of 2-(4-Isobutylphenyl)propiononitrile?
The molecular weight of 2-(4-Isobutylphenyl)propiononitrile is 187.1361 g/mol.
Where can I buy 2-(4-Isobutylphenyl)propiononitrile?
You can request a quote for 2-(4-Isobutylphenyl)propiononitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(4-Isobutylphenyl)propiononitrile?
Yes, CoreyChem provides custom synthesis services for 2-(4-Isobutylphenyl)propiononitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.