4-(Bis(2-chloroethyl)amino)benzeneethanamine
TL;DR: 4-(Bis(2-chloroethyl)amino)benzeneethanamine (CAS 58880-18-5) is a chemical compound with molecular formula C12H18Cl2N2 and molecular weight 260.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline
Also Known As: Phenethylamine mustard, p-(Bis phenethylamine, 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline, p-(Bis(2-chloroethyl)amino)phenethylamine, 4-(Bis(2-chloroethyl)amino)benzeneethanamine
| Molecular Formula | C12H18Cl2N2 |
|---|---|
| Molecular Weight | 260.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 29.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 260.08472 |
| Heavy Atoms | 16 |
| Complexity | 164.0 |
Chemical Identifiers
| CAS Number | 58880-18-5 |
|---|---|
| SMILES | C1=CC(=CC=C1CCN)N(CCCl)CCCl |
| InChIKey | PJKCNYLAFQAJDD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Bis(2-chloroethyl)amino)benzeneethanamine (CAS 58880-18-5), with molecular formula C12H18Cl2N2 and molecular weight 260.08 g/mol. IUPAC: 4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline.
Chemical Property Profile of 4-(Bis(2-chloroethyl)amino)benzeneethanamine
Property Insights of 4-(Bis(2-chloroethyl)amino)benzeneethanamine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Bis(2-chloroethyl)amino)benzeneethanamine. With a topological polar surface area (TPSA) of 29.3 Ų, 4-(Bis(2-chloroethyl)amino)benzeneethanamine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Bis(2-chloroethyl)amino)benzeneethanamine 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-(Bis(2-chloroethyl)amino)benzeneethanamine?
The CAS number of 4-(Bis(2-chloroethyl)amino)benzeneethanamine is 58880-18-5.
What is the molecular formula of 4-(Bis(2-chloroethyl)amino)benzeneethanamine?
The molecular formula of 4-(Bis(2-chloroethyl)amino)benzeneethanamine is C12H18Cl2N2.
What is the molecular weight of 4-(Bis(2-chloroethyl)amino)benzeneethanamine?
The molecular weight of 4-(Bis(2-chloroethyl)amino)benzeneethanamine is 260.08 g/mol.
Where can I buy 4-(Bis(2-chloroethyl)amino)benzeneethanamine?
You can request a quote for 4-(Bis(2-chloroethyl)amino)benzeneethanamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Bis(2-chloroethyl)amino)benzeneethanamine?
Yes, KEHONG BIO provides custom synthesis services for 4-(Bis(2-chloroethyl)amino)benzeneethanamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.