2-(3-bromo-4-methoxyphenyl)ethanamine
CAS No.：
Cat. No.: SC24524
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Product Name :2-(3-bromo-4-methoxyphenyl)ethanamine
Cat. No.: :SC24524
Purity / Specification :—
CAS No. :159465-27-7
MDL No. :MFCD00153891
Molecular Formula :C9H12BrNO
LogP :1.50
Molecular Weight :230.10
TPSA :35.3
Category :Building Blocks
HSN Code :—
SMILES Code :COc1ccc(CCN)cc1Br
Melting Point :—
InChI Key : :JHVALSRTUOVNLL-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 230.1 Da
LogP ≤ 5✓ 1.50
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i75/100
Good drug-like profile
Predicted LogP
i1.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 35.3Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.