4-bromo-N-(propan-2-yl)pyridin-2-amine

• ChemBase ID: 290614
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: CC(Nc1nccc(Br)c1)C
• Canonical SMILES: CC(Nc1nccc(c1)Br)C
• InChI: InChI=1S/C8H11BrN2/c1-6(2)11-8-5-7(9)3-4-10-8/h3-6H,1-2H3,(H,10,11)
• InChIKey: NTYQEWSDJNVKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(propan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 4-bromo-N-isopropylpyridin-2-amine
• Synonyms: 4-Bromo-N-isopropylpyridin-2-amine

Database IDs

• CAS Number: 1209458-03-6
• PubChem SID: 180676145
• PubChem CID: 53217441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.088107
• LogD (pH = 7.4): 2.3599508
• Log P: 2.3649447
• Molar Refractivity: 51.1986 cm^3
• Polarizability: 18.88093 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%