N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 310991
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC1CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CNC1CCCC1)OC
• InChI: InChI=1S/C15H23NO3/c1-17-13-9-15(19-3)14(18-2)8-11(13)10-16-12-6-4-5-7-12/h8-9,12,16H,4-7,10H2,1-3H3
• InChIKey: LYPZELGBTGNVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(2,4,5-trimethoxyphenyl)methyl]cyclopentanamine
• Synonyms: N-(2,4,5-trimethoxybenzyl)cyclopentanamine

Database IDs

• CAS Number: 499997-33-0
• MDL Number: MFCD01469201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6995652
• LogD (pH = 7.4): 0.61986774
• Log P: 2.4132826
• Molar Refractivity: 75.1088 cm^3
• Polarizability: 29.72316 Å^3
• Polar Surface Area: 39.72 Å^2