{2-[(6-bromonaphthalen-2-yl)oxy]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 263962
• Molecular Formular: C13H15BrClNO
• Molecular Mass: 316.6213
• Monoisotopic Mass: 315.00255379
• SMILES: c12c(cc(cc2)OCCNC)ccc(c1)Br.Cl
• Canonical SMILES: CNCCOc1ccc2c(c1)ccc(c2)Br.Cl
• InChI: InChI=1S/C13H14BrNO.ClH/c1-15-6-7-16-13-5-3-10-8-12(14)4-2-11(10)9-13;/h2-5,8-9,15H,6-7H2,1H3;1H
• InChIKey: DILLPQADXXGCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(6-bromonaphthalen-2-yl)oxy]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[(6-bromonaphthalen-2-yl)oxy]ethyl}(methyl)amine hydrochloride
• Synonyms: {2-[(6-bromonaphthalen-2-yl)oxy]ethyl}(methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196213
• PubChem SID: 164319872
• PubChem CID: 45792457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.036057796
• LogD (pH = 7.4): 1.1289003
• Log P: 3.2094004
• Molar Refractivity: 69.3186 cm^3
• Polarizability: 28.20905 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%