3,3-dimethyl-1-(4-chlorophenyl)butan-2-one
TL;DR: 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one (CAS 51676-74-5) is a chemical compound with molecular formula C19H28Cl2N2O and molecular weight 370.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide;hydrochloride
Also Known As: 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one, 1(2H)-Quinolinepropanamide, N-(2-chloro-6-methylphenyl)octahydro-, monohydrochloride, trans-, trans-N-(2-Chloro-6-methylphenyl)octahydro-1(2H)-quinolinepropanamide monohydrochloride, 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide hydrochloride, N-(2-Chloro-6-methylphenyl)-3-[(4aR,8aS)-octahydro-1(2H)-quinolinyl]propanamide hydrochloride
| Molecular Formula | C19H28Cl2N2O |
|---|---|
| Molecular Weight | 370.16 g/mol |
| LogP | 5.05342 |
| Topological Polar Surface Area | 32.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 370.15787 |
| Heavy Atoms | 24 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 51676-74-5 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)Cl)NC(=O)CCN2CCC[C@@H]3[C@@H]2CCCC3.Cl |
| InChIKey | PQEWEYLFTURREY-KALLACGZSA-N |
Product Overview
3,3-dimethyl-1-(4-chlorophenyl)butan-2-one (CAS 51676-74-5), with molecular formula C19H28Cl2N2O and molecular weight 370.16 g/mol. IUPAC: 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide;hydrochloride.
Chemical Property Profile of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one
Property Insights of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one
The XLogP value of 5.05342 indicates that 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 32.3 Ų, 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one has 2 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one?
The CAS number of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one is 51676-74-5.
What is the molecular formula of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one?
The molecular formula of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one is C19H28Cl2N2O.
What is the molecular weight of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one?
The molecular weight of 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one is 370.16 g/mol.
Where can I buy 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one?
You can request a quote for 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3,3-dimethyl-1-(4-chlorophenyl)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.