1-[4-(benzyloxy)phenyl]piperazine hydrochloride

• ChemBase ID: 91253
• Molecular Formular: C17H21ClN2O
• Molecular Mass: 304.81444
• Monoisotopic Mass: 304.13424098
• SMILES: O(c1ccc(cc1)N1CCNCC1)Cc1ccccc1.Cl
• Canonical SMILES: N1CCN(CC1)c1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C17H20N2O.ClH/c1-2-4-15(5-3-1)14-20-17-8-6-16(7-9-17)19-12-10-18-11-13-19;/h1-9,18H,10-14H2;1H
• InChIKey: NQIOJWRWPRUPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]piperazine hydrochloride
• Synonyms: Benzyl 4-(piperazin-1-yl)phenyl ether hydrochloride; 1-[4-(Benzyloxy)phenyl]piperazine hydrochloride 97%

Database IDs

• CAS Number: 321132-21-2
• MDL Number: MFCD00191210
• PubChem SID: 162077957
• PubChem CID: 2756649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09878661
• LogD (pH = 7.4): 1.6055865
• Log P: 3.112163
• Molar Refractivity: 82.3178 cm^3
• Polarizability: 31.769356 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210°C

Safety Information

• Storage Warning: Irritant