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CAS 1555-62-0 N,N-Dipropionitrillaurylamin molecular structure lightbox
CAS RN: 1555-62-0

N,N-Dipropionitrillaurylamin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1555-62-0
  • Purity/Analytical Methods: >99.0%
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1555-62-0 / 3-[2-cyanoethyl(dodecyl)amino]propanenitrile

Standard CAS: 1555-62-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1555-62-0
Multi CAS
No
Molecular Formula
C18H33N3
Molecular Weight
291.500000
Exact Mass
291.267448
SMILES
CCCCCCCCCCCCN(CCC#N)CCC#N
InChI
InChI=1S/C18H33N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-13,16-18H2,1H3
InChIKey
YDOOYJZNFQGRCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.89
Rotatable bonds
15
H-bond acceptors
3
Molar refractivity
88.74
TPSA
50.82

LogP / Solubility

WLOGP
5.04
MLOGP
4.44
XLogP3
5.2
Consensus LogP
4.89
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.54
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)
-0.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501

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