[3-(4-bromophenyl)propyl](methyl)amine

• ChemBase ID: 808758
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: N(C)CCCc1ccc(cc1)Br
• Canonical SMILES: CNCCCc1ccc(cc1)Br
• InChI: InChI=1S/C10H14BrN/c1-12-8-2-3-9-4-6-10(11)7-5-9/h4-7,12H,2-3,8H2,1H3
• InChIKey: VWLZLDJXIKGKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenyl)propyl](methyl)amine
• IUPAC Traditional name: [3-(4-bromophenyl)propyl](methyl)amine
• Synonyms: [3-(4-BROMO-PHENYL)-PROPYL]-METHYL-AMINE

Database IDs

• CAS Number: 886763-02-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1957664
• LogD (pH = 7.4): 0.31658214
• Log P: 3.0335772
• Molar Refractivity: 56.2848 cm^3
• Polarizability: 21.836363 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%