Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
24544-08-9 / 2,6-diethyl-4-methylaniline
Basic Information
CAS
24544-08-9
Multi CAS
No
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
SMILES
CCC1=CC(=CC(=C1N)CC)C
InChI
InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3
InChIKey
OIXUMNZGNCAOKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.35
TPSA
26.02
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
