Benzonitrile, 3-((butylamino)methyl)-
TL;DR: Benzonitrile, 3-((butylamino)methyl)- (CAS 90389-66-5) is a chemical compound with molecular formula C12H16N2 and molecular weight 188.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(butylaminomethyl)benzonitrile
Also Known As: Benzylamine der, 3-[(BUTYLAMINO)METHYL]BENZONITRILE, 3-(butylaminomethyl)benzonitrile, Benzonitrile, 3-((butylamino)methyl)-, 3-((Butylamino)methyl)benzonitrile
| Molecular Formula | C12H16N2 |
|---|---|
| Molecular Weight | 188.13 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 35.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 188.13135 |
| Heavy Atoms | 14 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 90389-66-5 |
|---|---|
| SMILES | CCCCNCC1=CC(=CC=C1)C#N |
| InChIKey | NRMAIIDKOGFGEJ-UHFFFAOYSA-N |
Product Overview
Benzonitrile, 3-((butylamino)methyl)- (CAS 90389-66-5), with molecular formula C12H16N2 and molecular weight 188.13 g/mol. IUPAC: 3-(butylaminomethyl)benzonitrile.
Chemical Property Profile of Benzonitrile, 3-((butylamino)methyl)-
Property Insights of Benzonitrile, 3-((butylamino)methyl)-
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzonitrile, 3-((butylamino)methyl)-. With a topological polar surface area (TPSA) of 35.8 Ų, Benzonitrile, 3-((butylamino)methyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzonitrile, 3-((butylamino)methyl)- 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 Benzonitrile, 3-((butylamino)methyl)-?
The CAS number of Benzonitrile, 3-((butylamino)methyl)- is 90389-66-5.
What is the molecular formula of Benzonitrile, 3-((butylamino)methyl)-?
The molecular formula of Benzonitrile, 3-((butylamino)methyl)- is C12H16N2.
What is the molecular weight of Benzonitrile, 3-((butylamino)methyl)-?
The molecular weight of Benzonitrile, 3-((butylamino)methyl)- is 188.13 g/mol.
Where can I buy Benzonitrile, 3-((butylamino)methyl)-?
You can request a quote for Benzonitrile, 3-((butylamino)methyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzonitrile, 3-((butylamino)methyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzonitrile, 3-((butylamino)methyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.