![CAS 1333317-99-9 Poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine], Mn＜6,000 by GPC molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/79048100.png)
CAS RN: 1333317-99-9
Poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine], Mn＜6,000 by GPC
Product Availability
Choose a grade to view its available package options.
10 package records7 with current stock5 grade groups
- Product code: LINP853819
1333317-99-9 / 2,4,6-trimethyl-N,N-diphenylaniline
Basic Information
CAS
1333317-99-9
Multi CAS
No
Molecular Formula
C21H21N
Molecular Weight
287.400000
Exact Mass
287.167400
SMILES
CC1=CC(=C(C(=C1)C)N(C2=CC=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C21H21N/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3
InChIKey
TZJRFZZCRASCAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
95.34
TPSA
3.24
LogP / Solubility
WLOGP
6.08
MLOGP
5.36
XLogP3
6.3
Consensus LogP
5.91
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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