N-(pyridin-3-ylmethyl)cyclopentanamine dihydrochloride

• ChemBase ID: 30440
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: n1cc(CNC2CCCC2)ccc1.Cl.Cl
• Canonical SMILES: C1CCC(C1)NCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-2-6-11(5-1)13-9-10-4-3-7-12-8-10;;/h3-4,7-8,11,13H,1-2,5-6,9H2;2*1H
• InChIKey: YNTANOPPCLUEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)cyclopentanamine dihydrochloride
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)cyclopentanamine dihydrochloride
• Synonyms: Cyclopentyl-pyridin-3-ylmethyl-amine dihydrochloride

Database IDs

• MDL Number: MFCD11506450
• PubChem SID: 160993747
• PubChem CID: 46736405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5179272
• LogD (pH = 7.4): -0.49048084
• Log P: 1.668624
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 21.29609 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false