4-bromo-2,6-bis(propan-2-yl)aniline

• ChemBase ID: 289863
• Molecular Formular: C12H18BrN
• Molecular Mass: 256.18202
• Monoisotopic Mass: 255.06226158
• SMILES: Nc1c(C(C)C)cc(Br)cc1C(C)C
• Canonical SMILES: Brc1cc(C(C)C)c(c(c1)C(C)C)N
• InChI: InChI=1S/C12H18BrN/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,14H2,1-4H3
• InChIKey: QAQRHTYPYQPBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-bis(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-2,6-diisopropylaniline
• Synonyms: 4-Bromo-2,6-diisopropylaniline

Database IDs

• CAS Number: 80058-84-0
• PubChem SID: 180675394
• PubChem CID: 11780114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.399306
• LogD (pH = 7.4): 4.403043
• Log P: 4.403091
• Molar Refractivity: 66.7628 cm^3
• Polarizability: 25.051744 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%