[1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase ID: 563247
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(CNC(CN(C)C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(CN(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-14(13-21(2)3)20-12-15-8-7-11-19-18(15)23-17-10-6-5-9-16(17)22-4/h5-11,14,20H,12-13H2,1-4H3
• InChIKey: MVURSXUBLNRDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: [1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• Synonyms: N~2~-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N~1~,N~1~-dimethylpropane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5936267
• LogD (pH = 7.4): 1.0056535
• Log P: 2.6862152
• Molar Refractivity: 92.6045 cm^3
• Polarizability: 36.3877 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.49
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 8