[3-(2-bromophenoxy)-2-hydroxypropyl]bis(propan-2-yl)amine

• ChemBase ID: 311784
• Molecular Formular: C15H24BrNO2
• Molecular Mass: 330.26056
• Monoisotopic Mass: 329.09904101
• SMILES: N(CC(COc1c(Br)cccc1)O)(C(C)C)C(C)C
• Canonical SMILES: OC(CN(C(C)C)C(C)C)COc1ccccc1Br
• InChI: InChI=1S/C15H24BrNO2/c1-11(2)17(12(3)4)9-13(18)10-19-15-8-6-5-7-14(15)16/h5-8,11-13,18H,9-10H2,1-4H3
• InChIKey: HTMZGPXQMHHDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-bromophenoxy)-2-hydroxypropyl]bis(propan-2-yl)amine
• IUPAC Traditional name: [3-(2-bromophenoxy)-2-hydroxypropyl]diisopropylamine
• Synonyms: 1-(2-bromophenoxy)-3-(diisopropylamino)propan-2-ol

Database IDs

• CAS Number: 432531-90-3
• MDL Number: MFCD03706594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07805178
• LogD (pH = 7.4): 1.1229773
• Log P: 3.5194027
• Molar Refractivity: 82.4604 cm^3
• Polarizability: 32.44679 Å^3
• Polar Surface Area: 32.7 Å^2