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

• ChemBase ID: 310913
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: c1(c(ccc(c1)CNC1CCCCCC1)OC)OCC
• Canonical SMILES: CCOc1cc(CNC2CCCCCC2)ccc1OC
• InChI: InChI=1S/C17H27NO2/c1-3-20-17-12-14(10-11-16(17)19-2)13-18-15-8-6-4-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3
• InChIKey: ANNGMXZTYYGLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 673446-42-9
• MDL Number: MFCD01654044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6002268
• LogD (pH = 7.4): 1.3354114
• Log P: 3.8168993
• Molar Refractivity: 82.5962 cm^3
• Polarizability: 32.744606 Å^3
• Polar Surface Area: 30.49 Å^2