2-(aminomethyl)-4-bromoaniline

• ChemBase ID: 811381
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: Nc1c(cc(cc1)Br)CN
• Canonical SMILES: NCc1cc(Br)ccc1N
• InChI: InChI=1S/C7H9BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,4,9-10H2
• InChIKey: JXPHLUCMHXXHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-bromoaniline
• IUPAC Traditional name: 2-(aminomethyl)-4-bromoaniline
• Synonyms: 2-(AMINOMETHYL)-4-BROMOANILINE

Database IDs

• CAS Number: 771583-12-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8650895
• LogD (pH = 7.4): -0.5490195
• Log P: 1.0388409
• Molar Refractivity: 46.8546 cm^3
• Polarizability: 17.599102 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%