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CAS 2334059-11-7 Benzeneethanamine, 2,4-dichloro-β-[(4-chlorophenyl)methoxy]- molecular structure lightbox
CAS RN: 2334059-11-7

Benzeneethanamine, 2,4-dichloro-β-[(4-chlorophenyl)methoxy]-

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Batchno.20251101 25mg / 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2334059-11-7
  • Purity/Analytical Methods: >99.0%
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2334059-11-7 / 2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethanamine

Standard CAS: 2334059-11-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2334059-11-7
Multi CAS
No
Molecular Formula
C15H14Cl3NO
Molecular Weight
330.600000
Exact Mass
329.014097
SMILES
C1=CC(=CC=C1COC(CN)C2=C(C=C(C=C2)Cl)Cl)Cl
InChI
InChI=1S/C15H14Cl3NO/c16-11-3-1-10(2-4-11)9-20-15(8-19)13-6-5-12(17)7-14(13)18/h1-7,15H,8-9,19H2
InChIKey
OKCIIBHHLAAJHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
84.5
TPSA
35.25

LogP / Solubility

WLOGP
4.86
MLOGP
4.3
XLogP3
4
Consensus LogP
4.39
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

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

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