5-bromo-4-methyl-N-propylpyridin-2-amine

• ChemBase ID: 49272
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: n1c(cc(c(c1)Br)C)NCCC
• Canonical SMILES: Cc1cc(NCCC)ncc1Br
• InChI: InChI=1S/C9H13BrN2/c1-3-4-11-9-5-7(2)8(10)6-12-9/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: LOPMKAGABPPDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-N-propylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-N-propylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-propylamine

Database IDs

• MDL Number: MFCD13562357
• PubChem SID: 162054035
• PubChem CID: 53410752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5464084
• LogD (pH = 7.4): 2.9743304
• Log P: 2.9843135
• Molar Refractivity: 56.345 cm^3
• Polarizability: 20.631746 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