1-(4-bromophenyl)-2-(pyridin-2-yl)ethan-1-amine

• ChemBase ID: 281520
• Molecular Formular: C13H13BrN2
• Molecular Mass: 277.15972
• Monoisotopic Mass: 276.02621043
• SMILES: C(C(c1ccc(cc1)Br)N)c1ncccc1
• Canonical SMILES: Brc1ccc(cc1)C(Cc1ccccn1)N
• InChI: InChI=1S/C13H13BrN2/c14-11-6-4-10(5-7-11)13(15)9-12-3-1-2-8-16-12/h1-8,13H,9,15H2
• InChIKey: MGPBYHWAPBRAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(pyridin-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(pyridin-2-yl)ethanamine
• Synonyms: 1-(4-bromophenyl)-2-pyridin-2-ylethanamine

Database IDs

• MDL Number: MFCD11188769
• PubChem SID: 180667051
• PubChem CID: 43118882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24301536
• LogD (pH = 7.4): 0.7242843
• Log P: 2.7528193
• Molar Refractivity: 68.4573 cm^3
• Polarizability: 26.835121 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%