3-(4-bromophenyl)propan-1-amine

• ChemBase ID: 811377
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: NCCCc1ccc(cc1)Br
• Canonical SMILES: NCCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H12BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2,7,11H2
• InChIKey: WSHIIAOBOIOENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-bromophenyl)propan-1-amine
• Synonyms: 3-(4-BROMO-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 65984-53-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41899273
• LogD (pH = 7.4): 0.103464365
• Log P: 2.6009967
• Molar Refractivity: 51.5102 cm^3
• Polarizability: 20.008003 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%