CAS RN: 3360-16-5
N-Isopropyl-1,3-diaminopropane
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTI0420
- Purity/Analytical Methods: >98.0%(GC)(T)
3360-16-5 / N'-propan-2-ylpropane-1,3-diamine
Basic Information
CAS
3360-16-5
Multi CAS
Yes
Molecular Formula
C6H16N2
Molecular Weight
116.200000
Exact Mass
116.131349
InChI
InChI=1S/C6H16N2/c1-6(2)8-5-3-4-7/h6,8H,3-5,7H2,1-2H3
InChIKey
KFDIDIIKNMZLRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.81
TPSA
38.05
LogP / Solubility
WLOGP
0.33
MLOGP
0.28
Consensus LogP
0.2
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.19
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
