N-[(5-bromo-2-methoxyphenyl)methyl]cyclohexanamine

• ChemBase ID: 311044
• Molecular Formular: C14H20BrNO
• Molecular Mass: 298.2187
• Monoisotopic Mass: 297.07282627
• SMILES: c1(c(ccc(c1)Br)OC)CNC1CCCCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCCCC1)Br
• InChI: InChI=1S/C14H20BrNO/c1-17-14-8-7-12(15)9-11(14)10-16-13-5-3-2-4-6-13/h7-9,13,16H,2-6,10H2,1H3
• InChIKey: FPWDMHRKKZPDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-methoxyphenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(5-bromo-2-methoxyphenyl)methyl]cyclohexanamine
• Synonyms: (5-bromo-2-methoxybenzyl)cyclohexylamine

Database IDs

• CAS Number: 353779-26-7
• MDL Number: MFCD01135360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7884051
• LogD (pH = 7.4): 1.9733663
• Log P: 3.9419465
• Molar Refractivity: 74.4062 cm^3
• Polarizability: 29.229141 Å^3
• Polar Surface Area: 21.26 Å^2