2-{3-[1-(dimethylamino)ethyl]phenyl}benzamide

• ChemBase ID: 665682
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c1(c(c2cc(C(N(C)C)C)ccc2)cccc1)C(=O)N
• Canonical SMILES: CN(C(c1cccc(c1)c1ccccc1C(=O)N)C)C
• InChI: InChI=1S/C17H20N2O/c1-12(19(2)3)13-7-6-8-14(11-13)15-9-4-5-10-16(15)17(18)20/h4-12H,1-3H3,(H2,18,20)
• InChIKey: WBSKBCPAWXZMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(dimethylamino)ethyl]phenyl}benzamide
• IUPAC Traditional name: 2-{3-[1-(dimethylamino)ethyl]phenyl}benzamide
• Synonyms: 3'-[1-(dimethylamino)ethyl]biphenyl-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -3.06
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 83.2341 cm^3
• Polarizability: 33.07913 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.041102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5177442
• LogD (pH = 7.4): 0.86676306
• Log P: 2.8290832