2-[(4-aminopentyl)oxy]-1,3,5-tribromobenzene hydrochloride

• ChemBase ID: 273187
• Molecular Formular: C11H15Br3ClNO
• Molecular Mass: 452.4079
• Monoisotopic Mass: 448.83922779
• SMILES: c1(c(cc(cc1Br)Br)Br)OCCCC(N)C.Cl
• Canonical SMILES: CC(CCCOc1c(Br)cc(cc1Br)Br)N.Cl
• InChI: InChI=1S/C11H14Br3NO.ClH/c1-7(15)3-2-4-16-11-9(13)5-8(12)6-10(11)14;/h5-7H,2-4,15H2,1H3;1H
• InChIKey: HANKKHGUOLHWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminopentyl)oxy]-1,3,5-tribromobenzene hydrochloride
• IUPAC Traditional name: 2-[(4-aminopentyl)oxy]-1,3,5-tribromobenzene hydrochloride
• Synonyms: 2-[(4-aminopentyl)oxy]-1,3,5-tribromobenzene hydrochloride

Database IDs

• MDL Number: MFCD18785461
• PubChem SID: 164329097
• PubChem CID: 54592774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2911171
• LogD (pH = 7.4): 1.5886599
• Log P: 4.318746
• Molar Refractivity: 77.2682 cm^3
• Polarizability: 30.508617 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.405

Product Information

• Purity: 95%