CAS RN: 20984-81-0
3-(Diethylamino)pyrrolidine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD1857
- Purity/Analytical Methods: >98.0%(T)
20984-81-0 / N,N-diethylpyrrolidin-3-amine
Basic Information
CAS
20984-81-0
Multi CAS
No
Molecular Formula
C8H18N2
Molecular Weight
142.240000
Exact Mass
142.146999
SMILES
CCN(CC)C1CCNC1
InChI
InChI=1S/C8H18N2/c1-3-10(4-2)8-5-6-9-7-8/h8-9H,3-7H2,1-2H3
InChIKey
XHOADYKJSBCVBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.2
TPSA
15.27
LogP / Solubility
WLOGP
0.69
MLOGP
0.6
XLogP3
0.8
Consensus LogP
0.7
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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