5-bromo-N-cyclohexylpyridin-2-amine

• ChemBase ID: 49746
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: n1c(NC2CCCCC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NC1CCCCC1
• InChI: InChI=1S/C11H15BrN2/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,13,14)
• InChIKey: KKGJOCDSOQJOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclohexylpyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-cyclohexylpyridin-2-amine
• Synonyms: 5-Bromo-N-cyclohexyl-2-pyridinamine

Database IDs

• CAS Number: 942050-72-8
• MDL Number: MFCD11124008
• PubChem SID: 162054509
• PubChem CID: 29772372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3121262
• LogD (pH = 7.4): 3.38974
• Log P: 3.3908322
• Molar Refractivity: 63.0454 cm^3
• Polarizability: 23.641098 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