{2-[(5-bromo-4-methylpyridin-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 49581
• Molecular Formular: C10H16BrN3
• Molecular Mass: 258.15814
• Monoisotopic Mass: 257.05275953
• SMILES: n1c(cc(c(c1)Br)C)NCCN(C)C
• Canonical SMILES: CN(CCNc1ncc(c(c1)C)Br)C
• InChI: InChI=1S/C10H16BrN3/c1-8-6-10(13-7-9(8)11)12-4-5-14(2)3/h6-7H,4-5H2,1-3H3,(H,12,13)
• InChIKey: BJGLHAPXYDRQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5-bromo-4-methylpyridin-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(5-bromo-4-methylpyridin-2-yl)amino]ethyl}dimethylamine
• Synonyms: N1-(5-Bromo-4-methyl-2-pyridinyl)-N2,N2-dimethyl-1,2-ethanediamine

Database IDs

• MDL Number: MFCD13562554
• PubChem SID: 162054344
• PubChem CID: 56832113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0223553
• LogD (pH = 7.4): 0.70982414
• Log P: 2.1236277
• Molar Refractivity: 65.0915 cm^3
• Polarizability: 23.98137 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false