N-(pyridin-4-ylmethyl)cyclopentanamine

• ChemBase ID: 13421
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: n1ccc(cc1)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1ccncc1
• InChI: InChI=1S/C11H16N2/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10/h5-8,11,13H,1-4,9H2
• InChIKey: ZNQODUXHYMFCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)cyclopentanamine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)cyclopentanamine
• Synonyms: Cyclopentyl-pyridin-4-ylmethyl-amine

Database IDs

• CAS Number: 626210-39-7
• MDL Number: MFCD03724765
• PubChem SID: 160976728
• PubChem CID: 961198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5285647
• LogD (pH = 7.4): -0.5838799
• Log P: 1.668624
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 21.295828 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