{3-[(5-bromo-4-methylpyridin-2-yl)amino]propyl}dimethylamine hydrochloride

• ChemBase ID: 49763
• Molecular Formular: C11H19BrClN3
• Molecular Mass: 308.64566
• Monoisotopic Mass: 307.0450873
• SMILES: n1c(cc(c(c1)Br)C)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNc1ncc(c(c1)C)Br)C.Cl
• InChI: InChI=1S/C11H18BrN3.ClH/c1-9-7-11(14-8-10(9)12)13-5-4-6-15(2)3;/h7-8H,4-6H2,1-3H3,(H,13,14);1H
• InChIKey: FTHGWPFEQGHNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-bromo-4-methylpyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[(5-bromo-4-methylpyridin-2-yl)amino]propyl}dimethylamine hydrochloride
• Synonyms: N1-(5-Bromo-4-methyl-2-pyridinyl)-N3,N3-dimethyl-1,3-propanediamine hydrochloride

Database IDs

• MDL Number: MFCD13562660
• PubChem SID: 162054526
• PubChem CID: 56832154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6088339
• LogD (pH = 7.4): 0.1847792
• Log P: 2.1835873
• Molar Refractivity: 69.9569 cm^3
• Polarizability: 25.80624 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false