N-octylpyridin-4-amine

• ChemBase ID: 70199
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: c1cc(ccn1)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNc1ccncc1
• InChI: InChI=1S/C13H22N2/c1-2-3-4-5-6-7-10-15-13-8-11-14-12-9-13/h8-9,11-12H,2-7,10H2,1H3,(H,14,15)
• InChIKey: RHDWCSIBVZKRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-octylpyridin-4-amine
• IUPAC Traditional name: N-octylpyridin-4-amine
• Synonyms: N-Octyl-4-pyridinamine; 4-(Octylamino)pyridine; N-Octylpyridin-4-amine; 4-(Octylamino)pyridine

Database IDs

• CAS Number: 64690-19-3
• MDL Number: MFCD09743883
• PubChem SID: 162035922
• PubChem CID: 3017535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3469563
• LogD (pH = 7.4): 2.4614704
• Log P: 3.3305252
• Molar Refractivity: 66.3725 cm^3
• Polarizability: 25.327204 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - O293950

N-Octylpyridin-4-amine is used in the synthesis of antimicrobial agent Octenidine (O239150), as chelating agent.

REFERENCES

• Bailey, D.M., et al.: J. Med. Chem., 27, 1457 (1984)