3-[2-(4-bromo-2-nitrophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46288
• Molecular Formular: C13H18BrClN2O3
• Molecular Mass: 365.65062
• Monoisotopic Mass: 364.01893213
• SMILES: [N+](=O)(c1cc(ccc1OCCC1CNCCC1)Br)[O-].Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17BrN2O3.ClH/c14-11-3-4-13(12(8-11)16(17)18)19-7-5-10-2-1-6-15-9-10;/h3-4,8,10,15H,1-2,5-7,9H2;1H
• InChIKey: NEVXBWPUDRPNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromo-2-nitrophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(4-bromo-2-nitrophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-Bromo-2-nitrophenyl 2-(3-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560175
• PubChem SID: 162051051
• PubChem CID: 56829813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16108319
• LogD (pH = 7.4): 0.2149669
• Log P: 3.0732388
• Molar Refractivity: 77.0441 cm^3
• Polarizability: 29.414822 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false