4-(Tert-butylamino)benzonitrile
TL;DR: 4-(Tert-butylamino)benzonitrile (CAS 36171-09-2) 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.
4-(tert-butylamino)benzonitrile
Also Known As: 4-(tert-butylamino)benzonitrile, J3.366.052I, BENZONITRILE,4-[(1,1-DIMETHYLETHYL)AMINO]-, RefChem:289461
| Molecular Formula | C11H14N2 |
|---|---|
| Molecular Weight | 174.12 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 35.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 174.11569 |
| Heavy Atoms | 13 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 36171-09-2 |
|---|---|
| SMILES | CC(C)(C)NC1=CC=C(C=C1)C#N |
| InChIKey | FNQAKODNTREJLJ-UHFFFAOYSA-N |
Product Overview
4-(Tert-butylamino)benzonitrile (CAS 36171-09-2), with molecular formula C11H14N2 and molecular weight 174.12 g/mol. IUPAC: 4-(tert-butylamino)benzonitrile.
Chemical Property Profile of 4-(Tert-butylamino)benzonitrile
Property Insights of 4-(Tert-butylamino)benzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Tert-butylamino)benzonitrile. With a topological polar surface area (TPSA) of 35.8 Ų, 4-(Tert-butylamino)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Tert-butylamino)benzonitrile 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 4-(Tert-butylamino)benzonitrile?
The CAS number of 4-(Tert-butylamino)benzonitrile is 36171-09-2.
What is the molecular formula of 4-(Tert-butylamino)benzonitrile?
The molecular formula of 4-(Tert-butylamino)benzonitrile is C11H14N2.
What is the molecular weight of 4-(Tert-butylamino)benzonitrile?
The molecular weight of 4-(Tert-butylamino)benzonitrile is 174.12 g/mol.
Where can I buy 4-(Tert-butylamino)benzonitrile?
You can request a quote for 4-(Tert-butylamino)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Tert-butylamino)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Tert-butylamino)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.