{2-[(5-bromopyridin-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 49590
• Molecular Formular: C9H14BrN3
• Molecular Mass: 244.13156
• Monoisotopic Mass: 243.03710946
• SMILES: n1c(NCCN(C)C)ccc(c1)Br
• Canonical SMILES: CN(CCNc1ccc(cn1)Br)C
• InChI: InChI=1S/C9H14BrN3/c1-13(2)6-5-11-9-4-3-8(10)7-12-9/h3-4,7H,5-6H2,1-2H3,(H,11,12)
• InChIKey: YZNKVSIFLBFINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11125892
• PubChem SID: 162054353
• PubChem CID: 30052087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4815282
• LogD (pH = 7.4): 0.20245923
• Log P: 1.6102062
• Molar Refractivity: 60.0503 cm^3
• Polarizability: 22.231056 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