[(2,6-dichloropyridin-4-yl)methyl]dimethylamine hydrochloride

• ChemBase ID: 84380
• Molecular Formular: C8H11Cl3N2
• Molecular Mass: 241.54534
• Monoisotopic Mass: 239.9987814
• SMILES: n1c(cc(cc1Cl)CN(C)C)Cl.Cl
• Canonical SMILES: CN(Cc1cc(Cl)nc(c1)Cl)C.Cl
• InChI: InChI=1S/C8H10Cl2N2.ClH/c1-12(2)5-6-3-7(9)11-8(10)4-6;/h3-4H,5H2,1-2H3;1H
• InChIKey: ZSZRVQJCIWLSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dichloropyridin-4-yl)methyl]dimethylamine hydrochloride
• IUPAC Traditional name: [(2,6-dichloropyridin-4-yl)methyl]dimethylamine hydrochloride
• Synonyms: N-[(2,6-dichloro-4-pyridyl)methyl]-N,N-dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD00207311
• PubChem SID: 162071496
• PubChem CID: 2781996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.05144256
• LogD (pH = 7.4): 1.703053
• Log P: 2.345414
• Molar Refractivity: 54.176 cm^3
• Polarizability: 20.362293 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true