5-bromo-N-tert-butyl-4-methylpyridin-2-amine

• ChemBase ID: 49400
• Molecular Formular: C10H15BrN2
• Molecular Mass: 243.1435
• Monoisotopic Mass: 242.04186049
• SMILES: c1(ncc(c(c1)C)Br)NC(C)(C)C
• Canonical SMILES: CC(Nc1ncc(c(c1)C)Br)(C)C
• InChI: InChI=1S/C10H15BrN2/c1-7-5-9(12-6-8(7)11)13-10(2,3)4/h5-6H,1-4H3,(H,12,13)
• InChIKey: WHBWKZRHNXPEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-tert-butyl-4-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-tert-butyl-4-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-(tert-butyl)amine

Database IDs

• MDL Number: MFCD13562433
• PubChem SID: 162054163
• PubChem CID: 53410745

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7542162
• LogD (pH = 7.4): 3.1501653
• Log P: 3.1589427
• Molar Refractivity: 60.878 cm^3
• Polarizability: 22.452763 Å^3
• Polar Surface Area: 24.92 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false