1-pyrrolidin-3-ylethanamine

CAS No.：

Cat. No.: SC251388

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Product Name :1-pyrrolidin-3-ylethanamine

Cat. No.: :SC251388

Purity / Specification :—

CAS No. :1078118-34-9

MDL No. :—

Molecular Formula :C₆H₁₄N₂

LogP :-0.30

Molecular Weight :114.19

TPSA :38.1

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(N)C1CCNC1

Melting Point :—

InChI Key : :KPIYLFUXCFFIFT-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✓ 114.2 Da

LogP ≤ 5✓ -0.30

HBD ≤ 5✓ 2

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

47/100

Fragment / low drug-likeness

Predicted LogP

-0.30log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 38.1Å² · 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.