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

• ChemBase ID: 46873
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(OCC2CNCCC2)ccc(c1)Br)CCC.Cl
• Canonical SMILES: CCCc1cc(Br)ccc1OCC1CCCNC1.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-2-4-13-9-14(16)6-7-15(13)18-11-12-5-3-8-17-10-12;/h6-7,9,12,17H,2-5,8,10-11H2,1H3;1H
• InChIKey: ZCQPQKILGZZLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-propylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-bromo-2-propylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Bromo-2-propylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560760
• PubChem SID: 162051636
• PubChem CID: 56830662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91091436
• LogD (pH = 7.4): 1.5685016
• Log P: 4.1328015
• Molar Refractivity: 79.2628 cm^3
• Polarizability: 30.990896 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false