3-Methyl-2,2-di(propan-2-yl)butanenitrile
TL;DR: 3-Methyl-2,2-di(propan-2-yl)butanenitrile (CAS 6342-39-8) is a chemical compound with molecular formula C11H21N and molecular weight 167.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2,2-di(propan-2-yl)butanenitrile
Also Known As: 3-methyl-2,2-di(propan-2-yl)butanenitrile, 2,2-diisopropyl-3-methyl-butyronitrile, 3-methyl-2,2-dipropan-2-yl-butanenitrile
| Molecular Formula | C11H21N |
|---|---|
| Molecular Weight | 167.17 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 167.1674 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 6342-39-8 |
|---|---|
| SMILES | CC(C)C(C#N)(C(C)C)C(C)C |
| InChIKey | RAPUVIJLMDIPPB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-2,2-di(propan-2-yl)butanenitrile (CAS 6342-39-8), with molecular formula C11H21N and molecular weight 167.17 g/mol. IUPAC: 3-methyl-2,2-di(propan-2-yl)butanenitrile.
Chemical Property Profile of 3-Methyl-2,2-di(propan-2-yl)butanenitrile
Property Insights of 3-Methyl-2,2-di(propan-2-yl)butanenitrile
The XLogP value of 3.8 indicates that 3-Methyl-2,2-di(propan-2-yl)butanenitrile 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-Methyl-2,2-di(propan-2-yl)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-2,2-di(propan-2-yl)butanenitrile 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 3-Methyl-2,2-di(propan-2-yl)butanenitrile?
The CAS number of 3-Methyl-2,2-di(propan-2-yl)butanenitrile is 6342-39-8.
What is the molecular formula of 3-Methyl-2,2-di(propan-2-yl)butanenitrile?
The molecular formula of 3-Methyl-2,2-di(propan-2-yl)butanenitrile is C11H21N.
What is the molecular weight of 3-Methyl-2,2-di(propan-2-yl)butanenitrile?
The molecular weight of 3-Methyl-2,2-di(propan-2-yl)butanenitrile is 167.17 g/mol.
Where can I buy 3-Methyl-2,2-di(propan-2-yl)butanenitrile?
You can request a quote for 3-Methyl-2,2-di(propan-2-yl)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-2,2-di(propan-2-yl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-2,2-di(propan-2-yl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.