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CAS 39168-98-4 2-Ethyl-N-(2-ethylhexyl)-N-methyl-1-hexanamine molecular structure lightbox
CAS RN: 39168-98-4

2-Ethyl-N-(2-ethylhexyl)-N-methyl-1-hexanamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS39168-98-4
  • Purity/Analytical Methods: >99.0%
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39168-98-4 / 2-ethyl-N-(2-ethylhexyl)-N-methylhexan-1-amine

Standard CAS: 39168-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39168-98-4
Multi CAS
No
Molecular Formula
C17H37N
Molecular Weight
255.500000
Exact Mass
255.292600
InChI
InChI=1S/C17H37N/c1-6-10-12-16(8-3)14-18(5)15-17(9-4)13-11-7-2/h16-17H,6-15H2,1-5H3
InChIKey
VPCAZZICACQNKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
1
Molar refractivity
84.11
TPSA
3.24

LogP / Solubility

WLOGP
5.35
MLOGP
4.72
XLogP3
6.5
Consensus LogP
5.52
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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