5-bromo-N-cyclohexyl-N,4-dimethylpyridin-2-amine

• ChemBase ID: 48304
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: c1(ncc(c(c1)C)Br)N(C1CCCCC1)C
• Canonical SMILES: CN(c1ncc(c(c1)C)Br)C1CCCCC1
• InChI: InChI=1S/C13H19BrN2/c1-10-8-13(15-9-12(10)14)16(2)11-6-4-3-5-7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: DDOBHZXLFSSTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexyl-N,4-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexyl-N,4-dimethylpyridin-2-amine
• Synonyms: N-(5-Bromo-4-methyl-2-pyridinyl)-N-cyclohexyl-N-methylamine

Database IDs

• MDL Number: MFCD13561804
• PubChem SID: 162053067
• PubChem CID: 53410748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.207754
• LogD (pH = 7.4): 4.533052
• Log P: 4.5395193
• Molar Refractivity: 72.3214 cm^3
• Polarizability: 27.219854 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