[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methanamine hydrochloride

• ChemBase ID: 245200
• Molecular Formular: C15H17BrClNO2
• Molecular Mass: 358.65798
• Monoisotopic Mass: 357.01311847
• SMILES: c1(c(cc(cc1OC)CN)Br)OCc1ccccc1.Cl
• Canonical SMILES: NCc1cc(Br)c(c(c1)OC)OCc1ccccc1.Cl
• InChI: InChI=1S/C15H16BrNO2.ClH/c1-18-14-8-12(9-17)7-13(16)15(14)19-10-11-5-3-2-4-6-11;/h2-8H,9-10,17H2,1H3;1H
• InChIKey: XLLSOACZSXEHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-bromo-5-methoxyphenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(benzyloxy)-3-bromo-5-methoxyphenyl]methanamine hydrochloride
• Synonyms: [4-(benzyloxy)-3-bromo-5-methoxyphenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22741312
• PubChem SID: 164301110
• PubChem CID: 71757667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30876824
• LogD (pH = 7.4): 1.3796428
• Log P: 3.2768974
• Molar Refractivity: 79.6932 cm^3
• Polarizability: 31.032946 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%