N-(pyridin-3-ylmethyl)cyclopentanamine

• ChemBase ID: 13420
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1ccc(cn1)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1cccnc1
• InChI: InChI=1S/C11H16N2/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
• InChIKey: UDEXMRQTOXSRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724764
• PubChem SID: 160976727
• PubChem CID: 961199

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