But-3-en-1-amine;hydrochloride
CAS No.：
Cat. No.: SC18047
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Product Name :But-3-en-1-amine;hydrochloride
Cat. No.: :SC18047
Purity / Specification :—
CAS No. :17875-18-2
MDL No. :MFCD05663670
Molecular Formula :C4H10ClN
LogP :0.94
Molecular Weight :107.58
TPSA :26.0
Category :Building Blocks
HSN Code :—
SMILES Code :C=CCCN.Cl
Melting Point :—
InChI Key : :MKEXLMVYRUNCQJ-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✓ 107.6 Da
LogP ≤ 5✓ 0.94
HBD ≤ 5✓ 2
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i50/100
Fragment / low drug-likeness
Predicted LogP
i0.94log units
Optimal range (0–3)
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.