1-(4-bromophenyl)-1-methoxypropan-2-amine hydrochloride

• ChemBase ID: 246508
• Molecular Formular: C10H15BrClNO
• Molecular Mass: 280.5892
• Monoisotopic Mass: 279.00255379
• SMILES: c1(C(C(N)C)OC)ccc(cc1)Br.Cl
• Canonical SMILES: COC(c1ccc(cc1)Br)C(N)C.Cl
• InChI: InChI=1S/C10H14BrNO.ClH/c1-7(12)10(13-2)8-3-5-9(11)6-4-8;/h3-7,10H,12H2,1-2H3;1H
• InChIKey: OLSORIXUJOLZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1-methoxypropan-2-amine hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)-1-methoxypropan-2-amine hydrochloride
• Synonyms: 1-(4-bromophenyl)-1-methoxypropan-2-amine hydrochloride

Database IDs

• PubChem SID: 164302418
• PubChem CID: 71758011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66075736
• LogD (pH = 7.4): 0.46318474
• Log P: 2.2971334
• Molar Refractivity: 57.2867 cm^3
• Polarizability: 22.642374 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%