2-{2-[3-(1-methoxyethyl)phenyl]phenyl}ethan-1-amine

• ChemBase ID: 729381
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(c2c(CCN)cccc2)cc(C(OC)C)ccc1
• Canonical SMILES: NCCc1ccccc1c1cccc(c1)C(OC)C
• InChI: InChI=1S/C17H21NO/c1-13(19-2)15-7-5-8-16(12-15)17-9-4-3-6-14(17)10-11-18/h3-9,12-13H,10-11,18H2,1-2H3
• InChIKey: CREAYZSIKKLJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1-methoxyethyl)phenyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[3-(1-methoxyethyl)phenyl]phenyl}ethanamine
• Synonyms: 2-[3'-(1-methoxyethyl)biphenyl-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0539337
• Log P: 3.3272526
• Molar Refractivity: 80.4085 cm^3
• Polarizability: 32.75494 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31947494

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -2.87
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1