5-bromo-N-(butan-2-yl)pyridin-2-amine

• ChemBase ID: 49434
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1c(NC(CC)C)ccc(c1)Br
• Canonical SMILES: CCC(Nc1ccc(cn1)Br)C
• InChI: InChI=1S/C9H13BrN2/c1-3-7(2)12-9-5-4-8(10)6-11-9/h4-7H,3H2,1-2H3,(H,11,12)
• InChIKey: OVTJXNYUSZXHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(butan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(sec-butyl)pyridin-2-amine
• Synonyms: N-(5-Bromo-2-pyridinyl)-N-(sec-butyl)amine

Database IDs

• MDL Number: MFCD11120934
• PubChem SID: 162054197
• PubChem CID: 43103340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8082905
• LogD (pH = 7.4): 2.8863678
• Log P: 2.8874671
• Molar Refractivity: 55.7226 cm^3
• Polarizability: 20.703133 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false