3-{[2-(pyridin-2-yl)ethyl]amino}propanenitrile

• ChemBase ID: 81465
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: N#CCCNCCc1ncccc1
• Canonical SMILES: N#CCCNCCc1ccccn1
• InChI: InChI=1S/C10H13N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5,7,9H2
• InChIKey: YKOCKSCGHBSOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)ethyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)ethyl]amino}propanenitrile
• Synonyms: 3-{[2-(2-Pyridyl)ethyl]amino}propanenitrile

Database IDs

• MDL Number: MFCD00121889
• PubChem SID: 162068584
• PubChem CID: 2777366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.571223
• LogD (pH = 7.4): 0.060081422
• Log P: 0.40535176
• Molar Refractivity: 51.0896 cm^3
• Polarizability: 19.929586 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true