2-bromo-6-propan-2-ylaniline
CAS No.：
Cat. No.: SC24582
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Product Name :2-bromo-6-propan-2-ylaniline
Cat. No.: :SC24582
Purity / Specification :—
CAS No. :73621-40-6
MDL No. :MFCD24626666
Molecular Formula :C9H12BrN
LogP :3.10
Molecular Weight :214.11
TPSA :26.0
Category :Building Blocks
HSN Code :—
SMILES Code :CC(C)c1cccc(Br)c1N
Melting Point :—
InChI Key : :ULVPSEWVTXEODV-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✓ 214.1 Da
LogP ≤ 5✓ 3.10
HBD ≤ 5✓ 1
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i69/100
Moderate — typical building block
Predicted LogP
i3.10log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 26.0Ų · 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.