3,3-Dimethyl-2-phenylbutanenitrile
TL;DR: 3,3-Dimethyl-2-phenylbutanenitrile (CAS 104330-13-4) is a chemical compound with molecular formula C12H15N and molecular weight 173.12045 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,3-dimethyl-2-phenylbutanenitrile
Also Known As: 3,3-dimethyl-2-phenylbutanenitrile, 3,3-dimethyl-2-phenyl-butanenitrile, alpha-tert-Butylbenzeneacetonitrile, alpha-(1,1-DiMethylethyl)-Benzeneacetonitrile, J2.718.612B
Technical Specifications
| Molecular Formula | C12H15N |
| Molecular Weight | 173.12045 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 173.12045 Da |
| Heavy Atoms | 13 |
| Complexity | 197.0 |
| SMILES | CC(C)(C)C(C#N)C1=CC=CC=C1 |
| InChIKey | NKSWQURKSGWQEL-UHFFFAOYSA-N |
Chemical Property Profile of 3,3-Dimethyl-2-phenylbutanenitrile
Property Insights of 3,3-Dimethyl-2-phenylbutanenitrile
The XLogP value of 3.3 indicates that 3,3-Dimethyl-2-phenylbutanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 3,3-Dimethyl-2-phenylbutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethyl-2-phenylbutanenitrile 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 3,3-Dimethyl-2-phenylbutanenitrile?
The CAS number of 3,3-Dimethyl-2-phenylbutanenitrile is 104330-13-4.
What is the molecular formula of 3,3-Dimethyl-2-phenylbutanenitrile?
The molecular formula of 3,3-Dimethyl-2-phenylbutanenitrile is C12H15N.
What is the molecular weight of 3,3-Dimethyl-2-phenylbutanenitrile?
The molecular weight of 3,3-Dimethyl-2-phenylbutanenitrile is 173.12045 g/mol.
Where can I buy 3,3-Dimethyl-2-phenylbutanenitrile?
You can request a quote for 3,3-Dimethyl-2-phenylbutanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,3-Dimethyl-2-phenylbutanenitrile?
Yes, CoreyChem provides custom synthesis services for 3,3-Dimethyl-2-phenylbutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.