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

• ChemBase ID: 272445
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: c1c(Br)cccc1CCCN.Cl
• Canonical SMILES: NCCCc1cccc(c1)Br.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c10-9-5-1-3-8(7-9)4-2-6-11;/h1,3,5,7H,2,4,6,11H2;1H
• InChIKey: VMQSDPRBWMSZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(3-bromophenyl)propan-1-amine hydrochloride
• Synonyms: 3-(3-bromophenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09260975
• PubChem SID: 164328355
• PubChem CID: 18367545

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

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.675

Product Information

• Purity: 95%