3-Methyl-2-(phenylamino)butanenitrile
TL;DR: 3-Methyl-2-(phenylamino)butanenitrile (CAS 117874-96-1) is a chemical compound with molecular formula C11H14N2 and molecular weight 174.11569 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-anilino-3-methylbutanenitrile
Also Known As: 2-anilino-3-methylbutanenitrile, 3-methyl-2-(phenylamino)butanenitrile, N-Phenyl-valin-nitril, Butanenitrile,3-methyl-2-(phenylamino)-, 2-anilino-3-methyl-butanenitrile
Technical Specifications
| Molecular Formula | C11H14N2 |
| Molecular Weight | 174.11569 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 35.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 174.11569 Da |
| Heavy Atoms | 13 |
| Complexity | 184.0 |
| SMILES | CC(C)C(C#N)NC1=CC=CC=C1 |
| InChIKey | TWTJGYGSDXJGLB-UHFFFAOYSA-N |
Chemical Property Profile of 3-Methyl-2-(phenylamino)butanenitrile
Property Insights of 3-Methyl-2-(phenylamino)butanenitrile
The XLogP value of 3.1 indicates that 3-Methyl-2-(phenylamino)butanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.8 Ų, 3-Methyl-2-(phenylamino)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-2-(phenylamino)butanenitrile has 1 hydrogen bond donor(s) and 2 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-Methyl-2-(phenylamino)butanenitrile?
The CAS number of 3-Methyl-2-(phenylamino)butanenitrile is 117874-96-1.
What is the molecular formula of 3-Methyl-2-(phenylamino)butanenitrile?
The molecular formula of 3-Methyl-2-(phenylamino)butanenitrile is C11H14N2.
What is the molecular weight of 3-Methyl-2-(phenylamino)butanenitrile?
The molecular weight of 3-Methyl-2-(phenylamino)butanenitrile is 174.11569 g/mol.
Where can I buy 3-Methyl-2-(phenylamino)butanenitrile?
You can request a quote for 3-Methyl-2-(phenylamino)butanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Methyl-2-(phenylamino)butanenitrile?
Yes, CoreyChem provides custom synthesis services for 3-Methyl-2-(phenylamino)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.