3-(pyridin-4-yl)propan-1-amine

• ChemBase ID: 51854
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: n1ccc(CCCN)cc1
• Canonical SMILES: NCCCc1ccncc1
• InChI: InChI=1S/C8H12N2/c9-5-1-2-8-3-6-10-7-4-8/h3-4,6-7H,1-2,5,9H2
• InChIKey: JURFPUSNTWSSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)propan-1-amine
• IUPAC Traditional name: 4-pyridinepropaneamine
• Synonyms: (3-pyridin-4-ylpropyl)amine; 3-(Pyridin-4-yl)propan-1-amine; 4-PYRIDINEPROPANAMINE

Database IDs

• CAS Number: 30532-36-6; 922189-08-0
• MDL Number: MFCD08234495
• PubChem SID: 162056617
• PubChem CID: 14347466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7568107
• LogD (pH = 7.4): -1.8908275
• Log P: 0.6145717
• Molar Refractivity: 41.7305 cm^3
• Polarizability: 16.419163 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%