3-{2-[(dimethylamino)methyl]phenyl}-4-methylbenzamide

• ChemBase ID: 578187
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c1(c2c(CN(C)C)cccc2)cc(C(=O)N)ccc1C
• Canonical SMILES: CN(Cc1ccccc1c1cc(ccc1C)C(=O)N)C
• InChI: InChI=1S/C17H20N2O/c1-12-8-9-13(17(18)20)10-16(12)15-7-5-4-6-14(15)11-19(2)3/h4-10H,11H2,1-3H3,(H2,18,20)
• InChIKey: ZWCOMCZOUWNGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(dimethylamino)methyl]phenyl}-4-methylbenzamide
• IUPAC Traditional name: 3-{2-[(dimethylamino)methyl]phenyl}-4-methylbenzamide
• Synonyms: 2'-[(dimethylamino)methyl]-6-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43506637
• LogD (pH = 7.4): 0.91634715
• Log P: 2.9259295
• Molar Refractivity: 83.8565 cm^3
• Polarizability: 32.994495 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.48
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4