3-(2-bromo-4-methoxyphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46853
• Molecular Formular: C13H19BrClNO2
• Molecular Mass: 336.65246
• Monoisotopic Mass: 335.02876853
• SMILES: c1(cc(ccc1OCC1CNCCC1)OC)Br.Cl
• Canonical SMILES: COc1ccc(c(c1)Br)OCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18BrNO2.ClH/c1-16-11-4-5-13(12(14)7-11)17-9-10-3-2-6-15-8-10;/h4-5,7,10,15H,2-3,6,8-9H2,1H3;1H
• InChIKey: RYYALFWVKUQULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methoxyphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-methoxyphenoxymethyl)piperidine hydrochloride
• Synonyms: 2-Bromo-4-methoxyphenyl 3-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560740
• PubChem SID: 162051616
• PubChem CID: 56830636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6493156
• LogD (pH = 7.4): 0.008271805
• Log P: 2.5725715
• Molar Refractivity: 71.4828 cm^3
• Polarizability: 28.133589 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false