4-(2-bromo-4-tert-butylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46919
• Molecular Formular: C16H25BrClNO
• Molecular Mass: 362.7328
• Monoisotopic Mass: 361.08080411
• SMILES: c1(cc(c(OCC2CCNCC2)cc1)Br)C(C)(C)C.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CCNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C16H24BrNO.ClH/c1-16(2,3)13-4-5-15(14(17)10-13)19-11-12-6-8-18-9-7-12;/h4-5,10,12,18H,6-9,11H2,1-3H3;1H
• InChIKey: RFQJHLVOGBVKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-4-tert-butylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-bromo-4-tert-butylphenoxymethyl)piperidine hydrochloride
• Synonyms: 2-Bromo-4-(tert-butyl)phenyl 4-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560806
• PubChem SID: 162051682
• PubChem CID: 56830747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0023215
• LogD (pH = 7.4): 1.4630923
• Log P: 4.233742
• Molar Refractivity: 83.7843 cm^3
• Polarizability: 32.828472 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