3-[4-bromo-2-(propan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 46893
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(OCC2CNCCC2)ccc(c1)Br)C(C)C.Cl
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)OCC1CCCNC1.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-11(2)14-8-13(16)5-6-15(14)18-10-12-4-3-7-17-9-12;/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3;1H
• InChIKey: YMGRCQGFRXGDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-2-(propan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-(4-bromo-2-isopropylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Bromo-2-isopropylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560780
• PubChem SID: 162051656
• PubChem CID: 56830698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7533648
• LogD (pH = 7.4): 1.4109521
• Log P: 3.975252
• Molar Refractivity: 79.2104 cm^3
• Polarizability: 30.99028 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false