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

• ChemBase ID: 276978
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: N1(CCC(CC1)N)CCOc1ccc(Cl)cc1.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CCOc1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C13H19ClN2O.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: VCKMGWZMLSEZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686281
• PubChem SID: 164332888
• PubChem CID: 54594446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3481905
• LogD (pH = 7.4): -1.4024748
• Log P: 1.6494416
• Molar Refractivity: 70.7269 cm^3
• Polarizability: 28.074072 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%