4-[(cycloheptylamino)methyl]-2,6-dimethoxyphenol

• ChemBase ID: 311328
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: c1(c(cc(cc1OC)CNC1CCCCCC1)OC)O
• Canonical SMILES: COc1cc(CNC2CCCCCC2)cc(c1O)OC
• InChI: InChI=1S/C16H25NO3/c1-19-14-9-12(10-15(20-2)16(14)18)11-17-13-7-5-3-4-6-8-13/h9-10,13,17-18H,3-8,11H2,1-2H3
• InChIKey: IQGHGGMGPDLDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cycloheptylamino)methyl]-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-[(cycloheptylamino)methyl]-2,6-dimethoxyphenol
• Synonyms: 4-[(cycloheptylamino)methyl]-2,6-dimethoxyphenol

Database IDs

• CAS Number: 423732-46-1
• MDL Number: MFCD02212029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.036636554
• LogD (pH = 7.4): 0.9244327
• Log P: 2.2491157
• Molar Refractivity: 79.8285 cm^3
• Polarizability: 31.495138 Å^3
• Polar Surface Area: 50.72 Å^2