5-bromo-N-(3-ethoxypropyl)-3-methylpyridin-2-amine

• ChemBase ID: 49797
• Molecular Formular: C11H17BrN2O
• Molecular Mass: 273.16948
• Monoisotopic Mass: 272.05242517
• SMILES: n1c(c(cc(c1)Br)C)NCCCOCC
• Canonical SMILES: CCOCCCNc1ncc(cc1C)Br
• InChI: InChI=1S/C11H17BrN2O/c1-3-15-6-4-5-13-11-9(2)7-10(12)8-14-11/h7-8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: FBFWQLBLNMNFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(3-ethoxypropyl)-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(3-ethoxypropyl)-3-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-(3-ethoxypropyl)amine

Database IDs

• MDL Number: MFCD13562687
• PubChem SID: 162054560
• PubChem CID: 53410730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2679956
• LogD (pH = 7.4): 2.471386
• Log P: 2.4747753
• Molar Refractivity: 67.7299 cm^3
• Polarizability: 25.024427 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false