N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 311081
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(c(ccc(c1)CNC1CCCC1)OC)OCC
• Canonical SMILES: CCOc1cc(CNC2CCCC2)ccc1OC
• InChI: InChI=1S/C15H23NO2/c1-3-18-15-10-12(8-9-14(15)17-2)11-16-13-6-4-5-7-13/h8-10,13,16H,3-7,11H2,1-2H3
• InChIKey: YKPDYSCZQTXOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanamine
• Synonyms: N-(3-ethoxy-4-methoxybenzyl)cyclopentanamine

Database IDs

• CAS Number: 499997-32-9
• MDL Number: MFCD01469598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2779196
• LogD (pH = 7.4): 0.5836711
• Log P: 2.927762
• Molar Refractivity: 73.3942 cm^3
• Polarizability: 29.05531 Å^3
• Polar Surface Area: 30.49 Å^2