N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine

• ChemBase ID: 310914
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(c(ccc(c1)CNC1CCCCC1)OC)OC
• Canonical SMILES: COc1cc(CNC2CCCCC2)ccc1OC
• InChI: InChI=1S/C15H23NO2/c1-17-14-9-8-12(10-15(14)18-2)11-16-13-6-4-3-5-7-13/h8-10,13,16H,3-7,11H2,1-2H3
• InChIKey: QFLBUZZARCEDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine
• Synonyms: N-(3,4-dimethoxybenzyl)cyclohexanamine

Database IDs

• CAS Number: 227017-88-1
• MDL Number: MFCD01468899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19601405
• LogD (pH = 7.4): 0.6032698
• Log P: 3.0155227
• Molar Refractivity: 73.2466 cm^3
• Polarizability: 29.055468 Å^3
• Polar Surface Area: 30.49 Å^2