1-(2-amino-3-methylphenyl)ethanone

CAS No.：

Cat. No.: SC24796

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Product Name :1-(2-amino-3-methylphenyl)ethanone

Cat. No.: :SC24796

Purity / Specification :—

CAS No. :53657-94-6

MDL No. :—

Molecular Formula :C₉H₁₁NO

LogP :1.80

Molecular Weight :149.19

TPSA :43.1

Category :Building Blocks

HSN Code :—

SMILES Code :CC(=O)c1cccc(C)c1N

Melting Point :—

InChI Key : :SIAKXVRAWQIXRD-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 149.2 Da

LogP ≤ 5✓ 1.80

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

67/100

Moderate — typical building block

Predicted LogP

1.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 43.1Å² · 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.