5-bromo-2-(3-methoxypropoxy)aniline

• ChemBase ID: 20589
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: c1(cc(ccc1OCCCOC)Br)N
• Canonical SMILES: COCCCOc1ccc(cc1N)Br
• InChI: InChI=1S/C10H14BrNO2/c1-13-5-2-6-14-10-4-3-8(11)7-9(10)12/h3-4,7H,2,5-6,12H2,1H3
• InChIKey: VUXVTCCLTYVHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(3-methoxypropoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(3-methoxypropoxy)aniline
• Synonyms: 5-Bromo-2-(3-methoxypropoxy)aniline

Database IDs

• MDL Number: MFCD08687018
• PubChem SID: 160983896
• PubChem CID: 26190409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7626255
• LogD (pH = 7.4): 1.7683125
• Log P: 1.7683854
• Molar Refractivity: 60.7533 cm^3
• Polarizability: 23.027712 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false