3-(pyridin-3-yl)propan-1-amine

• ChemBase ID: 306711
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: n1cc(CCCN)ccc1
• Canonical SMILES: NCCCc1cccnc1
• InChI: InChI=1S/C8H12N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5,9H2
• InChIKey: CORPZWBVJRCLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)propan-1-amine
• IUPAC Traditional name: 3-pyridinepropaneamine
• Synonyms: 3-(3-pyridinyl)-1-propanamine

Database IDs

• CAS Number: 41038-69-1
• MDL Number: MFCD09886637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6865387
• LogD (pH = 7.4): -1.8884594
• Log P: 0.6145717
• Molar Refractivity: 41.7305 cm^3
• Polarizability: 16.420675 Å^3
• Polar Surface Area: 38.91 Å^2