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CAS 1119450-18-8 2-bromo-N-(4-ethylphenyl)butanamide molecular structure lightbox
CAS RN: 1119450-18-8

2-bromo-N-(4-ethylphenyl)butanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1119450-18-8
  • Purity/Analytical Methods: >99.0%
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1119450-18-8 / 2-bromo-N-(4-ethylphenyl)butanamide

2-bromo-N-(4-ethylphenyl)butanamide | MFCD03030363 | ALBB-007111

Standard CAS: 1119450-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1119450-18-8
Multi CAS
No
Molecular Formula
C12H16BrNO
Molecular Weight
270.170000
Exact Mass
269.041530
SMILES
CCC1=CC=C(C=C1)NC(=O)C(CC)Br
InChI
InChI=1S/C12H16BrNO/c1-3-9-5-7-10(8-6-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)
InChIKey
PZTAZKQZSOKENI-UHFFFAOYSA-N
Synonyms
2-bromo-N-(4-ethylphenyl)butanamide MFCD03030363 ALBB-007111 STK504300 AKOS000266724

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.46
TPSA
29.1

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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