CAS RN: 35000-15-8
Dimethallylamine
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS35000-15-8
- Purity/Analytical Methods: >99.0%
35000-15-8 / 2-methyl-N-(2-methylprop-2-enyl)prop-2-en-1-amine
Basic Information
CAS
35000-15-8
Multi CAS
No
Molecular Formula
C8H15N
Molecular Weight
125.210000
Exact Mass
125.120449
InChI
InChI=1S/C8H15N/c1-7(2)5-9-6-8(3)4/h9H,1,3,5-6H2,2,4H3
InChIKey
LDCWGVLBCJEQMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.5
TPSA
12.03
LogP / Solubility
WLOGP
1.73
MLOGP
1.51
XLogP3
2.3
Consensus LogP
1.85
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.39
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)
-2.26
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
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