[3-(4-bromophenoxy)propyl](methyl)amine

• ChemBase ID: 312018
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c1(Br)ccc(cc1)OCCCNC
• Canonical SMILES: CNCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C10H14BrNO/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3
• InChIKey: NWAAIPDSUXUPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-bromophenoxy)propyl](methyl)amine
• IUPAC Traditional name: [3-(4-bromophenoxy)propyl](methyl)amine
• Synonyms: [3-(4-bromophenoxy)propyl]methylamine oxalate

Database IDs

• CAS Number: 915922-44-0
• MDL Number: MFCD05986803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94364554
• LogD (pH = 7.4): -0.31391528
• Log P: 2.2798834
• Molar Refractivity: 57.7338 cm^3
• Polarizability: 22.633171 Å^3
• Polar Surface Area: 21.26 Å^2