N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentanamine

• ChemBase ID: 311067
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(c(ccc(c1)CNC1CCCC1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)CNC1CCCC1
• InChI: InChI=1S/C13H18BrNO/c1-16-13-7-6-10(8-12(13)14)9-15-11-4-2-3-5-11/h6-8,11,15H,2-5,9H2,1H3
• InChIKey: YKMDVJNTWQQGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentanamine
• Synonyms: (3-bromo-4-methoxybenzyl)cyclopentylamine

Database IDs

• CAS Number: 355815-73-5
• MDL Number: MFCD01134893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29050985
• LogD (pH = 7.4): 1.1402482
• Log P: 3.4973779
• Molar Refractivity: 69.8052 cm^3
• Polarizability: 27.406351 Å^3
• Polar Surface Area: 21.26 Å^2