5-bromo-N-cyclohexyl-N,3-dimethylpyridin-2-amine

• ChemBase ID: 48633
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: c1(ncc(cc1C)Br)N(C1CCCCC1)C
• Canonical SMILES: Brc1cnc(c(c1)C)N(C1CCCCC1)C
• InChI: InChI=1S/C13H19BrN2/c1-10-8-11(14)9-15-13(10)16(2)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
• InChIKey: LPEVHUJQHCOUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexyl-N,3-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexyl-N,3-dimethylpyridin-2-amine
• Synonyms: N-(5-Bromo-3-methyl-2-pyridinyl)-N-cyclohexyl-N-methylamine

Database IDs

• MDL Number: MFCD13561927
• PubChem SID: 162053396
• PubChem CID: 53410736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3942056
• LogD (pH = 7.4): 4.5373235
• Log P: 4.5395193
• Molar Refractivity: 72.3214 cm^3
• Polarizability: 27.220324 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