1-[2-(4-bromophenoxy)ethyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 276979
• Molecular Formular: C13H21BrCl2N2O
• Molecular Mass: 372.12864
• Monoisotopic Mass: 370.02143066
• SMILES: N1(CCC(CC1)N)CCOc1ccc(Br)cc1.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CCOc1ccc(cc1)Br.Cl.Cl
• InChI: InChI=1S/C13H19BrN2O.2ClH/c14-11-1-3-13(4-2-11)17-10-9-16-7-5-12(15)6-8-16;;/h1-4,12H,5-10,15H2;2*1H
• InChIKey: LBUFICRHLGALPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenoxy)ethyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-[2-(4-bromophenoxy)ethyl]piperidin-4-amine dihydrochloride
• Synonyms: 1-[2-(4-bromophenoxy)ethyl]piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD19686282
• PubChem SID: 164332889
• PubChem CID: 54594447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.211796
• LogD (pH = 7.4): -1.2543149
• Log P: 1.8141495
• Molar Refractivity: 73.5449 cm^3
• Polarizability: 28.93263 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 2.279

Product Information

• Purity: 95%