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

• ChemBase ID: 811376
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: NCCCc1cc(ccc1)Br
• Canonical SMILES: NCCCc1cccc(c1)Br
• InChI: InChI=1S/C9H12BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4,6,11H2
• InChIKey: LPGRDQALSKYUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174689-12-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41899273
• LogD (pH = 7.4): 0.10346446
• Log P: 2.6009967
• Molar Refractivity: 51.5102 cm^3
• Polarizability: 20.008133 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%