4-(2-{[(butan-2-yl)amino]methyl}phenyl)-N,N-dimethylbenzamide

• ChemBase ID: 667122
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: C(=O)(c1ccc(c2c(CNC(CC)C)cccc2)cc1)N(C)C
• Canonical SMILES: CCC(NCc1ccccc1c1ccc(cc1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H26N2O/c1-5-15(2)21-14-18-8-6-7-9-19(18)16-10-12-17(13-11-16)20(23)22(3)4/h6-13,15,21H,5,14H2,1-4H3
• InChIKey: MDPPOWAFQUUHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(butan-2-yl)amino]methyl}phenyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: N,N-dimethyl-4-{2-[(sec-butylamino)methyl]phenyl}benzamide
• Synonyms: 2'-[(sec-butylamino)methyl]-N,N-dimethylbiphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5429662
• LogD (pH = 7.4): 1.045678
• Log P: 3.7727177
• Molar Refractivity: 97.0054 cm^3
• Polarizability: 38.61722 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.85
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6