N-{[3-(2,3-dimethoxyphenyl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 474173
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(c(c(OC)ccc1)OC)c1cc(CNC2CC2)ccc1
• Canonical SMILES: COc1c(OC)cccc1c1cccc(c1)CNC1CC1
• InChI: InChI=1S/C18H21NO2/c1-20-17-8-4-7-16(18(17)21-2)14-6-3-5-13(11-14)12-19-15-9-10-15/h3-8,11,15,19H,9-10,12H2,1-2H3
• InChIKey: VRTHOMTYBBIDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2,3-dimethoxyphenyl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[3-(2,3-dimethoxyphenyl)phenyl]methyl}cyclopropanamine
• Synonyms: N-[(2',3'-dimethoxybiphenyl-3-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15500088
• LogD (pH = 7.4): 1.2441107
• Log P: 3.329042
• Molar Refractivity: 84.5798 cm^3
• Polarizability: 34.54232 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -2.8
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6