N-[(3-ethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase ID: 859152
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N(C1CC1)(Cc1cc(OCC)ccc1)Cc1ncccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N2O/c1-2-21-18-8-5-6-15(12-18)13-20(17-9-10-17)14-16-7-3-4-11-19-16/h3-8,11-12,17H,2,9-10,13-14H2,1H3
• InChIKey: RJWLBFHXEIHTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• Synonyms: N-(3-ethoxybenzyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.538224
• LogD (pH = 7.4): 2.9825656
• Log P: 3.1676164
• Molar Refractivity: 84.9572 cm^3
• Polarizability: 33.41147 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -1.56
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7