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

• ChemBase ID: 48662
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: c1(ncc(cc1)Br)N(C1CCCCC1)C
• Canonical SMILES: Brc1ccc(nc1)N(C1CCCCC1)C
• InChI: InChI=1S/C12H17BrN2/c1-15(11-5-3-2-4-6-11)12-8-7-10(13)9-14-12/h7-9,11H,2-6H2,1H3
• InChIKey: KUXLHBACHKOIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexyl-N-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-2-pyridinyl)-N-cyclohexyl-N-methylamine

Database IDs

• CAS Number: 1125410-01-6
• MDL Number: MFCD11844796
• PubChem SID: 162053425
• PubChem CID: 45588188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9697876
• LogD (pH = 7.4): 4.025338
• Log P: 4.026098
• Molar Refractivity: 67.2802 cm^3
• Polarizability: 25.465595 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false