2-bromo-N-(2-butoxyethyl)aniline

• ChemBase ID: 276759
• Molecular Formular: C12H18BrNO
• Molecular Mass: 272.18142
• Monoisotopic Mass: 271.0571762
• SMILES: c1(c(Br)cccc1)NCCOCCCC
• Canonical SMILES: CCCCOCCNc1ccccc1Br
• InChI: InChI=1S/C12H18BrNO/c1-2-3-9-15-10-8-14-12-7-5-4-6-11(12)13/h4-7,14H,2-3,8-10H2,1H3
• InChIKey: YQIVNEWPPXHUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-butoxyethyl)aniline
• IUPAC Traditional name: 2-bromo-N-(2-butoxyethyl)aniline
• Synonyms: 2-bromo-N-(2-butoxyethyl)aniline

Database IDs

• MDL Number: MFCD14677251
• PubChem SID: 164332669
• PubChem CID: 54594341

CALCULATED PROPERTIES

• Acid pKa: 19.040792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.489288
• LogD (pH = 7.4): 3.4916697
• Log P: 3.4917002
• Molar Refractivity: 68.7917 cm^3
• Polarizability: 25.940117 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.252

Product Information

• Purity: 95%