{[5-(4-bromophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 243377
• Molecular Formular: C12H13BrClNO
• Molecular Mass: 302.59472
• Monoisotopic Mass: 300.98690372
• SMILES: c1(oc(cc1)CNC)c1ccc(cc1)Br.Cl
• Canonical SMILES: CNCc1ccc(o1)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H12BrNO.ClH/c1-14-8-11-6-7-12(15-11)9-2-4-10(13)5-3-9;/h2-7,14H,8H2,1H3;1H
• InChIKey: ZUDLCWIKKFHNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-bromophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[5-(4-bromophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride
• Synonyms: N-{[5-(4-bromophenyl)-2-furyl]methyl}-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD07170251
• PubChem SID: 164299287
• PubChem CID: 6463252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.047298916
• LogD (pH = 7.4): 1.6791301
• Log P: 2.9278204
• Molar Refractivity: 64.3334 cm^3
• Polarizability: 26.017756 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.647

Product Information

• Purity: 95%
• Salt Data: HCl