2,2,4-Trimethyl-4-phenyl-butane-nitrile
TL;DR: 2,2,4-Trimethyl-4-phenyl-butane-nitrile (CAS 75490-39-0) is a chemical compound with molecular formula C13H17N and molecular weight 187.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-dimethyl-4-phenylpentanenitrile
Also Known As: 2,2-dimethyl-4-phenylpentanenitrile, 2,2,4-trimethyl-4-phenyl-butane-nitrile, 1-Naphthylacetylglycyl-glycyl-glycine, EC 422-580-8, Benzenebutanenitrile, alpha,alpha,gamma-trimethyl-
| Molecular Formula | C13H17N |
|---|---|
| Molecular Weight | 187.14 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 187.1361 |
| Heavy Atoms | 14 |
| Complexity | 215.0 |
Chemical Identifiers
| CAS Number | 75490-39-0 |
|---|---|
| SMILES | CC(CC(C)(C)C#N)C1=CC=CC=C1 |
| InChIKey | GWCCFAFCQHECBM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2,4-Trimethyl-4-phenyl-butane-nitrile (CAS 75490-39-0), with molecular formula C13H17N and molecular weight 187.14 g/mol. IUPAC: 2,2-dimethyl-4-phenylpentanenitrile.
Chemical Property Profile of 2,2,4-Trimethyl-4-phenyl-butane-nitrile
Property Insights of 2,2,4-Trimethyl-4-phenyl-butane-nitrile
The XLogP value of 3.5 indicates that 2,2,4-Trimethyl-4-phenyl-butane-nitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 2,2,4-Trimethyl-4-phenyl-butane-nitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2,4-Trimethyl-4-phenyl-butane-nitrile 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
Frequently Asked Questions
What is the CAS number of 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
The CAS number of 2,2,4-Trimethyl-4-phenyl-butane-nitrile is 75490-39-0.
What is the molecular formula of 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
The molecular formula of 2,2,4-Trimethyl-4-phenyl-butane-nitrile is C13H17N.
What is the molecular weight of 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
The molecular weight of 2,2,4-Trimethyl-4-phenyl-butane-nitrile is 187.14 g/mol.
Where can I buy 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
You can request a quote for 2,2,4-Trimethyl-4-phenyl-butane-nitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2,4-Trimethyl-4-phenyl-butane-nitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,2,4-Trimethyl-4-phenyl-butane-nitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.