(3-bromo-4-methoxyphenyl)methanamine

• ChemBase ID: 268034
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(c(ccc(c1)CN)OC)Br
• Canonical SMILES: NCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H10BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5,10H2,1H3
• InChIKey: PZYWNKFZCOGPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-bromo-4-methoxyphenyl)methanamine
• Synonyms: (3-bromo-4-methoxyphenyl)methanamine

Database IDs

• MDL Number: MFCD03410965
• PubChem SID: 164323944
• PubChem CID: 22026276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2678256
• LogD (pH = 7.4): -0.25632668
• Log P: 1.7100956
• Molar Refractivity: 48.6174 cm^3
• Polarizability: 18.99419 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%