5-bromo-N-cyclohexyl-N-ethyl-4-methylpyridin-2-amine

• ChemBase ID: 48307
• Molecular Formular: C14H21BrN2
• Molecular Mass: 297.23394
• Monoisotopic Mass: 296.08881068
• SMILES: c1(ncc(c(c1)C)Br)N(C1CCCCC1)CC
• Canonical SMILES: CCN(c1ncc(c(c1)C)Br)C1CCCCC1
• InChI: InChI=1S/C14H21BrN2/c1-3-17(12-7-5-4-6-8-12)14-9-11(2)13(15)10-16-14/h9-10,12H,3-8H2,1-2H3
• InChIKey: IPLCSOSBBNQFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexyl-N-ethyl-4-methylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexyl-N-ethyl-4-methylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-cyclohexyl-N-ethylamine

Database IDs

• MDL Number: MFCD13561807
• PubChem SID: 162053070
• PubChem CID: 53410747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.580508
• LogD (pH = 7.4): 4.8903093
• Log P: 4.8963275
• Molar Refractivity: 77.07 cm^3
• Polarizability: 29.048794 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false