4-bromo-2-[(methylamino)methyl]aniline

• ChemBase ID: 240416
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1(c(ccc(c1)Br)N)CNC
• Canonical SMILES: CNCc1cc(Br)ccc1N
• InChI: InChI=1S/C8H11BrN2/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,11H,5,10H2,1H3
• InChIKey: HCDBITUQEAPQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(methylamino)methyl]aniline
• IUPAC Traditional name: 4-bromo-2-[(methylamino)methyl]aniline
• Synonyms: 4-bromo-2-[(methylamino)methyl]aniline

Database IDs

• MDL Number: MFCD13249642
• PubChem SID: 164296326
• PubChem CID: 71756545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6610503
• LogD (pH = 7.4): -0.39929822
• Log P: 1.4714214
• Molar Refractivity: 51.6292 cm^3
• Polarizability: 19.418566 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%