2-chloro-N,N'-di(propan-2-yl)cycloprop-2-ene-1,2-diamine

CAS No.：

Cat. No.: SC25937

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Product Name :2-chloro-N,N'-di(propan-2-yl)cycloprop-2-ene-1,2-diamine

Cat. No.: :SC25937

Purity / Specification :—

CAS No. :1491473-95-0

MDL No. :NA

Molecular Formula :C₁₃H₂₀ClN

LogP :3.96

Molecular Weight :225.76

TPSA :12.0

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(C)NCc1cc(Cl)ccc1C(C)C

Melting Point :—

InChI Key : :AXTGWNHMGPCUMD-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✓ 225.8 Da

LogP ≤ 5✓ 3.96

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

56/100

Moderate — typical building block

Predicted LogP

3.96log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 12.0Å² · 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.