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

• ChemBase ID: 310952
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(c(ccc(c1)Br)OC)CNC1CCCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)Br
• InChI: InChI=1S/C13H18BrNO/c1-16-13-7-6-11(14)8-10(13)9-15-12-4-2-3-5-12/h6-8,12,15H,2-5,9H2,1H3
• InChIKey: KBSIDOFHGNVUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 418779-19-8
• MDL Number: MFCD01135201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3623114
• LogD (pH = 7.4): 1.615316
• Log P: 3.4973779
• Molar Refractivity: 69.8052 cm^3
• Polarizability: 27.399065 Å^3
• Polar Surface Area: 21.26 Å^2