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

• ChemBase ID: 276732
• Molecular Formular: C12H18BrNO
• Molecular Mass: 272.18142
• Monoisotopic Mass: 271.0571762
• SMILES: c1c(NCCOCCCC)cccc1Br
• Canonical SMILES: CCCCOCCNc1cccc(c1)Br
• InChI: InChI=1S/C12H18BrNO/c1-2-3-8-15-9-7-14-12-6-4-5-11(13)10-12/h4-6,10,14H,2-3,7-9H2,1H3
• InChIKey: ZGWNBYQDKMFESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2-butoxyethyl)aniline
• IUPAC Traditional name: 3-bromo-N-(2-butoxyethyl)aniline
• Synonyms: 3-bromo-N-(2-butoxyethyl)aniline

Database IDs

• MDL Number: MFCD14677253
• PubChem SID: 164332642
• PubChem CID: 54594330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4841518
• LogD (pH = 7.4): 3.4916043
• Log P: 3.4917002
• Molar Refractivity: 68.7917 cm^3
• Polarizability: 25.935474 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%