2-bromo-N-(propan-2-yl)aniline

• ChemBase ID: 247426
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: N(c1c(Br)cccc1)C(C)C
• Canonical SMILES: CC(Nc1ccccc1Br)C
• InChI: InChI=1S/C9H12BrN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
• InChIKey: AXWCQJBMXKXFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(propan-2-yl)aniline
• IUPAC Traditional name: 2-bromo-N-isopropylaniline
• Synonyms: 2-bromo-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11144847
• PubChem SID: 164303336
• PubChem CID: 14924376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9682987
• LogD (pH = 7.4): 2.9879038
• Log P: 2.9881597
• Molar Refractivity: 53.042 cm^3
• Polarizability: 19.721317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.644

Product Information

• Purity: 95%