3-bromo-N,N-diethylpyridin-4-amine

• ChemBase ID: 796202
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1cc(c(cc1)N(CC)CC)Br
• Canonical SMILES: CCN(c1ccncc1Br)CC
• InChI: InChI=1S/C9H13BrN2/c1-3-12(4-2)9-5-6-11-7-8(9)10/h5-7H,3-4H2,1-2H3
• InChIKey: XCBQXYQTGJPIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-diethylpyridin-4-amine
• IUPAC Traditional name: 3-bromo-N,N-diethylpyridin-4-amine
• Synonyms: 3-BroMo-N,N-diethylpyridin-4-aMine

Database IDs

• CAS Number: 612086-24-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4394665
• LogD (pH = 7.4): 2.1830337
• Log P: 2.345986
• Molar Refractivity: 55.4497 cm^3
• Polarizability: 20.70313 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%