5-bromo-N-cyclohexyl-3-methylpyridin-2-amine

• ChemBase ID: 49745
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: c1(ncc(cc1C)Br)NC1CCCCC1
• Canonical SMILES: Brc1cnc(c(c1)C)NC1CCCCC1
• InChI: InChI=1S/C12H17BrN2/c1-9-7-10(13)8-14-12(9)15-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,14,15)
• InChIKey: PTFSWHCADVBGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexyl-3-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexyl-3-methylpyridin-2-amine
• Synonyms: 5-Bromo-N-cyclohexyl-3-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD13562646
• PubChem SID: 162054508
• PubChem CID: 53410237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7094467
• LogD (pH = 7.4): 3.9011111
• Log P: 3.9042535
• Molar Refractivity: 68.0866 cm^3
• Polarizability: 25.393862 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