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

• ChemBase ID: 276734
• Molecular Formular: C12H18BrNO
• Molecular Mass: 272.18142
• Monoisotopic Mass: 271.0571762
• SMILES: c1(NCCOCCCC)ccc(Br)cc1
• Canonical SMILES: CCCCOCCNc1ccc(cc1)Br
• InChI: InChI=1S/C12H18BrNO/c1-2-3-9-15-10-8-14-12-6-4-11(13)5-7-12/h4-7,14H,2-3,8-10H2,1H3
• InChIKey: QYTYZIKSAWLCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-butoxyethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(2-butoxyethyl)aniline
• Synonyms: 4-bromo-N-(2-butoxyethyl)aniline

Database IDs

• MDL Number: MFCD14677252
• PubChem SID: 164332644
• PubChem CID: 54594332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4785254
• LogD (pH = 7.4): 3.4915316
• Log P: 3.4917002
• Molar Refractivity: 68.7917 cm^3
• Polarizability: 25.935225 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%