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 174.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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
| Molecular Formula | C11H14N2 |
|---|---|
| Molecular Weight | 174.12 g/mol |
| LogP | 2.64668 |
| Topological Polar Surface Area | 35.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 174.11569 |
| Heavy Atoms | 13 |
| Complexity | 284.70862 |
Chemical Identifiers
| CAS Number | 117874-96-1 |
|---|---|
| SMILES | CC(C)C(C#N)NC1=CC=CC=C1 |
Product Overview
3-Methyl-2-(phenylamino)butanenitrile (CAS 117874-96-1), with molecular formula C11H14N2 and molecular weight 174.12 g/mol. IUPAC: 2-anilino-3-methylbutanenitrile.
Chemical Property Profile of 3-Methyl-2-(phenylamino)butanenitrile
Property Insights of 3-Methyl-2-(phenylamino)butanenitrile
The XLogP value of 2.64668 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-2-(phenylamino)butanenitrile. With a topological polar surface area (TPSA) of 35.82 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
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 174.12 g/mol.
Where can I buy 3-Methyl-2-(phenylamino)butanenitrile?
You can request a quote for 3-Methyl-2-(phenylamino)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-2-(phenylamino)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2-(phenylamino)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.