2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase ID: 546576
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N2O/c1-16-5-2-3-8-20(16)18-7-4-6-17(13-18)14-22-11-12-23-19(15-22)9-10-21/h2-8,13,19H,9-12,14-15,21H2,1H3
• InChIKey: REGBZMSLQBLELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethanamine
• Synonyms: (2-{4-[(2'-methylbiphenyl-3-yl)methyl]morpholin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9897616
• LogD (pH = 7.4): 0.1735336
• Log P: 3.1795318
• Molar Refractivity: 96.338 cm^3
• Polarizability: 39.063286 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.96
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5