5-bromo-N,N-diethylpyridin-2-amine

• ChemBase ID: 48645
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1c(N(CC)CC)ccc(c1)Br
• Canonical SMILES: CCN(c1ccc(cn1)Br)CC
• InChI: InChI=1S/C9H13BrN2/c1-3-12(4-2)9-6-5-8(10)7-11-9/h5-7H,3-4H2,1-2H3
• InChIKey: AUNKEVOLCMQTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-diethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N,N-diethylpyridin-2-amine
• Synonyms: 5-Bromo-N,N-diethyl-2-pyridinamine

Database IDs

• MDL Number: MFCD11938559
• PubChem SID: 162053408
• PubChem CID: 39247549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8834639
• LogD (pH = 7.4): 2.939674
• Log P: 2.9404433
• Molar Refractivity: 55.7632 cm^3
• Polarizability: 20.702627 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false