CAS RN: 5666-17-1
N,N-Diethylallylamine
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: ICTD1185
- Purity/Analytical Methods: >98.0%(GC)(T)
5666-17-1 / N,N-diethylprop-2-en-1-amine
Basic Information
CAS
5666-17-1
Multi CAS
Yes
Molecular Formula
C7H15N
Molecular Weight
113.200000
Exact Mass
113.120449
InChI
InChI=1S/C7H15N/c1-4-7-8(5-2)6-3/h4H,1,5-7H2,2-3H3
InChIKey
JWAJUTZQGZBKFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
37.98
TPSA
3.24
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-2.34
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
