(3,5-dibromo-4-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 55370
• Molecular Formular: C8H10Br2ClNO
• Molecular Mass: 331.4321
• Monoisotopic Mass: 328.88176563
• SMILES: c1(cc(cc(c1OC)Br)CN)Br.Cl
• Canonical SMILES: COc1c(Br)cc(cc1Br)CN.Cl
• InChI: InChI=1S/C8H9Br2NO.ClH/c1-12-8-6(9)2-5(4-11)3-7(8)10;/h2-3H,4,11H2,1H3;1H
• InChIKey: XJJXUHXUJFQELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dibromo-4-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dibromo-4-methoxyphenyl)methanamine hydrochloride
• Synonyms: (3,5-Dibromo-4-methoxybenzyl)amine hydrochloride

Database IDs

• MDL Number: MFCD06656121
• PubChem SID: 162060133
• PubChem CID: 24721220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.48658684
• LogD (pH = 7.4): 0.5990427
• Log P: 2.4788482
• Molar Refractivity: 56.2402 cm^3
• Polarizability: 22.036028 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false