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

• ChemBase ID: 46145
• Molecular Formular: C16H25BrClNO
• Molecular Mass: 362.7328
• Monoisotopic Mass: 361.08080411
• SMILES: c1(c(ccc(c1)Br)OCCC1NCCCC1)C(C)C.Cl
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C16H24BrNO.ClH/c1-12(2)15-11-13(17)6-7-16(15)19-10-8-14-5-3-4-9-18-14;/h6-7,11-12,14,18H,3-5,8-10H2,1-2H3;1H
• InChIKey: TYTXBNRBCAHLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560032
• PubChem SID: 162050908
• PubChem CID: 56829647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2094911
• LogD (pH = 7.4): 1.8023937
• Log P: 4.4350257
• Molar Refractivity: 83.7368 cm^3
• Polarizability: 32.823154 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