(3-bromopropyl)[(4-chlorophenyl)methyl]amine hydrobromide

• ChemBase ID: 814517
• Molecular Formular: C10H14Br2ClN
• Molecular Mass: 343.48586
• Monoisotopic Mass: 340.91815113
• SMILES: Br.C(CCBr)NCc1ccc(cc1)Cl
• Canonical SMILES: BrCCCNCc1ccc(cc1)Cl.Br
• InChI: InChI=1S/C10H13BrClN.BrH/c11-6-1-7-13-8-9-2-4-10(12)5-3-9;/h2-5,13H,1,6-8H2;1H
• InChIKey: TUZIFNGFGGTGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopropyl)[(4-chlorophenyl)methyl]amine hydrobromide
• IUPAC Traditional name: (3-bromopropyl)[(4-chlorophenyl)methyl]amine hydrobromide
• Synonyms: 3-bromo-N-(4-chlorobenzyl)propan-1-amine hydrobromide

Database IDs

• CAS Number: 40584-09-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.004825459
• LogD (pH = 7.4): 1.446819
• Log P: 3.0455842
• Molar Refractivity: 61.303 cm^3
• Polarizability: 23.743832 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%