2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol

• ChemBase ID: 536411
• Molecular Formular: C19H25FN2O
• Molecular Mass: 316.4130032
• Monoisotopic Mass: 316.19509165
• SMILES: c1(c(c(F)ccc1)O)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cccc(c1O)F)Cc1ccccc1C)C
• InChI: InChI=1S/C19H25FN2O/c1-15-7-4-5-8-16(15)13-22(12-11-21(2)3)14-17-9-6-10-18(20)19(17)23/h4-10,23H,11-14H2,1-3H3
• InChIKey: MWVNTUVXKIPWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol
• IUPAC Traditional name: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-6-fluorophenol
• Synonyms: 2-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-6-fluorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.18818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9969508
• LogD (pH = 7.4): 2.5513399
• Log P: 2.692545
• Molar Refractivity: 94.4709 cm^3
• Polarizability: 36.041683 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -3.44
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7