alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile
TL;DR: alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile (CAS 30077-75-9) is a chemical compound with molecular formula C18H18N2O2 and molecular weight 294.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-anilino-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enenitrile
Also Known As: 3-Anilino-2-veratrylacrylonitrile, alpha-(3,4-dimethoxybenzyl)-beta-anilinoacrylonitrile, 3-anilino-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enenitrile, Benzenepropanenitrile,3,4-dimethoxy-a-[(phenylamino)methylene]-, 3,4-Dimethoxy-I+/--[(phenylamino)methylene]benzenepropanenitrile
| Molecular Formula | C18H18N2O2 |
|---|---|
| Molecular Weight | 294.14 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 54.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 294.13684 |
| Heavy Atoms | 22 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 30077-75-9 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CC(=CNC2=CC=CC=C2)C#N)OC |
| InChIKey | WRWFNXNJEVRTQT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile (CAS 30077-75-9), with molecular formula C18H18N2O2 and molecular weight 294.14 g/mol. IUPAC: 3-anilino-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enenitrile.
Chemical Property Profile of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile
Property Insights of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile
The XLogP value of 4.2 indicates that alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.3 Ų, alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile has 1 hydrogen bond donor(s) and 4 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 alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile?
The CAS number of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile is 30077-75-9.
What is the molecular formula of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile?
The molecular formula of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile is C18H18N2O2.
What is the molecular weight of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile?
The molecular weight of alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile is 294.14 g/mol.
Where can I buy alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile?
You can request a quote for alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for alpha-(3,4-Dimethoxybenzyl)-beta-anilinoacrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.