N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanamine

• ChemBase ID: 310951
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: c1(c(cc(cc1OC)CNC1CCCCC1)OC)OC
• Canonical SMILES: COc1cc(CNC2CCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C16H25NO3/c1-18-14-9-12(10-15(19-2)16(14)20-3)11-17-13-7-5-4-6-8-13/h9-10,13,17H,4-8,11H2,1-3H3
• InChIKey: FYBOVRYVAWKQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexanamine
• Synonyms: N-(3,4,5-trimethoxybenzyl)cyclohexanamine

Database IDs

• CAS Number: 227017-78-9
• MDL Number: MFCD01469004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34263247
• LogD (pH = 7.4): 0.5670047
• Log P: 2.8578513
• Molar Refractivity: 79.7098 cm^3
• Polarizability: 31.567232 Å^3
• Polar Surface Area: 39.72 Å^2