3-bromo-N-hexylaniline

• ChemBase ID: 277063
• Molecular Formular: C12H18BrN
• Molecular Mass: 256.18202
• Monoisotopic Mass: 255.06226158
• SMILES: c1c(NCCCCCC)cccc1Br
• Canonical SMILES: CCCCCCNc1cccc(c1)Br
• InChI: InChI=1S/C12H18BrN/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10,14H,2-5,9H2,1H3
• InChIKey: NDFDBEBOPVRFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-hexylaniline
• IUPAC Traditional name: 3-bromo-N-hexylaniline
• Synonyms: 3-bromo-N-hexylaniline

Database IDs

• MDL Number: MFCD11177852
• PubChem SID: 164332973
• PubChem CID: 28876731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.380403
• LogD (pH = 7.4): 4.4271827
• Log P: 4.427813
• Molar Refractivity: 66.9502 cm^3
• Polarizability: 25.202324 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.451

Product Information

• Purity: 95%