5-bromo-3-methyl-N-(propan-2-yl)pyridin-2-amine

• ChemBase ID: 49357
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: c1(ncc(cc1C)Br)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cc1C)Br)C
• InChI: InChI=1S/C9H13BrN2/c1-6(2)12-9-7(3)4-8(10)5-11-9/h4-6H,1-3H3,(H,11,12)
• InChIKey: UBTGFSNUUQKKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-N-(propan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-isopropyl-3-methylpyridin-2-amine
• Synonyms: 5-Bromo-N-isopropyl-3-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13562406
• PubChem SID: 162054120
• PubChem CID: 53410243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6816175
• LogD (pH = 7.4): 2.875184
• Log P: 2.878366
• Molar Refractivity: 56.2398 cm^3
• Polarizability: 20.63209 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false