N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase ID: 335438
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N(C1CC1)(Cc1c(cc(cc1)OC)C)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O/c1-14-10-18(21-2)8-5-16(14)13-20(17-6-7-17)12-15-4-3-9-19-11-15/h3-5,8-11,17H,6-7,12-13H2,1-2H3
• InChIKey: KNIBPKNEBGQKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-[(4-methoxy-2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• Synonyms: N-(4-methoxy-2-methylbenzyl)-N-(pyridin-3-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63847256
• LogD (pH = 7.4): 2.4125104
• Log P: 3.242758
• Molar Refractivity: 85.772 cm^3
• Polarizability: 33.331444 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -1.6
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6