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CAS 28872-01-7 (Z)-N-(3-aminopropyl)-N’-9-octadecenylpropane-1,3-diamine molecular structure lightbox
CAS RN: 28872-01-7

(Z)-N-(3-aminopropyl)-N’-9-octadecenylpropane-1,3-diamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS28872-01-7
  • Purity/Analytical Methods: >99.0%
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28872-01-7 / N'-(3-aminopropyl)-N'-octadec-9-enylpropane-1,3-diamine

Standard CAS: 28872-01-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28872-01-7
Multi CAS
Yes
Molecular Formula
C24H51N3
Molecular Weight
381.700000
Exact Mass
381.408299
InChI
InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27(23-18-20-25)24-19-21-26/h9-10H,2-8,11-26H2,1H3
InChIKey
KSWPRMYMOCDMFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.92
Rotatable bonds
22
H-bond acceptors
3
H-bond donors
2
Molar refractivity
123.23
TPSA
55.28

LogP / Solubility

WLOGP
6.02
MLOGP
5.32
XLogP3
7
Consensus LogP
6.11
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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