3-[(pyridin-2-ylmethyl)amino]propanenitrile

• ChemBase ID: 270335
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N#CCCNCc1ncccc1
• Canonical SMILES: N#CCCNCc1ccccn1
• InChI: InChI=1S/C9H11N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,6,8H2
• InChIKey: OJFRFZXFVWLMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(pyridin-2-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(pyridin-2-ylmethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD11166782
• PubChem SID: 164326245
• PubChem CID: 15035057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60503656
• LogD (pH = 7.4): 0.14206852
• Log P: 0.16833901
• Molar Refractivity: 46.3902 cm^3
• Polarizability: 18.161034 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.305

Product Information

• Purity: 95%