1-(3-phenylpropyl)piperazine hydrochloride

• ChemBase ID: 11597
• Molecular Formular: C13H21ClN2
• Molecular Mass: 240.77224
• Monoisotopic Mass: 240.13932636
• SMILES: C1N(CCNC1)CCCc1ccccc1.Cl
• Canonical SMILES: N1CCN(CC1)CCCc1ccccc1.Cl
• InChI: InChI=1S/C13H20N2.ClH/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;/h1-3,5-6,14H,4,7-12H2;1H
• InChIKey: CSEXKCDPFLQHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-phenylpropyl)piperazine hydrochloride
• Synonyms: 1-(3-Phenyl-propyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD06801204
• PubChem SID: 160974904
• PubChem CID: 45074777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2790056
• LogD (pH = 7.4): 0.07407269
• Log P: 2.1119442
• Molar Refractivity: 64.7121 cm^3
• Polarizability: 25.522984 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false