3-[(pyridin-4-ylmethyl)amino]propanenitrile

• ChemBase ID: 81483
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N#CCCNCc1ccncc1
• Canonical SMILES: N#CCCNCc1ccncc1
• InChI: InChI=1S/C9H11N3/c10-4-1-5-12-8-9-2-6-11-7-3-9/h2-3,6-7,12H,1,5,8H2
• InChIKey: YBWTXEJAEKEKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(pyridin-4-ylmethyl)amino]propanenitrile
• Synonyms: 3-[(4-pyridylmethyl)amino]propanenitrile

Database IDs

• CAS Number: 648409-30-7
• MDL Number: MFCD00121809
• PubChem SID: 162068602
• PubChem CID: 2063970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4787762
• LogD (pH = 7.4): -0.07721632
• Log P: 0.08686713
• Molar Refractivity: 46.9124 cm^3
• Polarizability: 18.159933 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%