[(3-bromophenyl)methyl](propyl)amine

• ChemBase ID: 312589
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: c1c(Br)cccc1CNCCC
• Canonical SMILES: CCCNCc1cccc(c1)Br
• InChI: InChI=1S/C10H14BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3
• InChIKey: NNTZFDZBCNIHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](propyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](propyl)amine
• Synonyms: (3-bromobenzyl)propylamine

Database IDs

• CAS Number: 90389-92-7
• MDL Number: MFCD04522794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.023817128
• LogD (pH = 7.4): 0.8587172
• Log P: 3.1796777
• Molar Refractivity: 56.2014 cm^3
• Polarizability: 21.906687 Å^3
• Polar Surface Area: 12.03 Å^2