![CAS 21970-65-0 1-Propanone, 3-[methyl(phenylmethyl)amino]-1-phenyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21970-65-0.gif)
CAS RN: 21970-65-0
1-Propanone, 3-[methyl(phenylmethyl)amino]-1-phenyl-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS21970-65-0
- Purity/Analytical Methods: >99.0%
21970-65-0 / 3-[benzyl(methyl)amino]-1-phenylpropan-1-one
Basic Information
CAS
21970-65-0
Multi CAS
No
Molecular Formula
C17H19NO
Molecular Weight
253.340000
Exact Mass
253.146664
SMILES
CN(CCC(=O)C1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C17H19NO/c1-18(14-15-8-4-2-5-9-15)13-12-17(19)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3
InChIKey
LNCWFHRJTAQGBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
78.17
TPSA
20.31
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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