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

• ChemBase ID: 46892
• Molecular Formular: C14H21BrClNO
• Molecular Mass: 334.67964
• Monoisotopic Mass: 333.04950398
• SMILES: c1(c(cc(cc1)Br)C(C)C)OC1CCNCC1.Cl
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)OC1CCNCC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c1-10(2)13-9-11(15)3-4-14(13)17-12-5-7-16-8-6-12;/h3-4,9-10,12,16H,5-8H2,1-2H3;1H
• InChIKey: WKKYMJFSAYZVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560779
• PubChem SID: 162051655
• PubChem CID: 56830696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2656958
• LogD (pH = 7.4): 1.1100146
• Log P: 3.4730945
• Molar Refractivity: 74.4912 cm^3
• Polarizability: 29.158737 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false