CAS RN: 4458-31-5
N-(N-PROPYL)DIETHYLAMINE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS4458-31-5
- Purity/Analytical Methods: >99.0%
4458-31-5 / N,N-diethylpropan-1-amine
Basic Information
CAS
4458-31-5
Multi CAS
No
Molecular Formula
C7H17N
Molecular Weight
115.220000
Exact Mass
115.136100
InChI
InChI=1S/C7H17N/c1-4-7-8(5-2)6-3/h4-7H2,1-3H3
InChIKey
PQZTVWVYCLIIJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
38.08
TPSA
3.24
LogP / Solubility
WLOGP
1.74
MLOGP
1.52
XLogP3
2.2
Consensus LogP
1.82
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.33
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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