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CAS 51115-70-9 N,2-diethyl-2-(isopropyl)-3-methylbutyramide molecular structure lightbox
CAS RN: 51115-70-9

N,2-diethyl-2-(isopropyl)-3-methylbutyramide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS51115-70-9
  • Purity/Analytical Methods: >99.0%
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51115-70-9 / N,2-diethyl-3-methyl-2-propan-2-ylbutanamide

Standard CAS: 51115-70-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51115-70-9
Multi CAS
No
Molecular Formula
C12H25NO
Molecular Weight
199.330000
Exact Mass
199.193614
InChI
InChI=1S/C12H25NO/c1-7-12(9(3)4,10(5)6)11(14)13-8-2/h9-10H,7-8H2,1-6H3,(H,13,14)
InChIKey
PCOMMNVANAQDMV-UHFFFAOYSA-N

Physical Properties

Physical Description
White to off-white crystalline solid; Slight cooling mint aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.08
TPSA
29.1

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-1.93

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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