CAS RN: 41317-15-1
4-Methoxy-2-methyldiphenylamine
Product Availability
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7 package records5 with current stock2 grade groups
- Product code: ICTM1286
- Purity/Analytical Methods: >97.0%(GC)
41317-15-1 / 4-methoxy-2-methyl-N-phenylaniline
Basic Information
CAS
41317-15-1
Multi CAS
Yes
Molecular Formula
C14H15NO
Molecular Weight
213.270000
Exact Mass
213.115364
InChI
InChI=1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3
InChIKey
CYMPUOGZUXAIMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.46
TPSA
21.26
LogP / Solubility
WLOGP
3.75
MLOGP
3.3
XLogP3
3.8
Consensus LogP
3.62
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
