1-[3-(2,3-dimethylphenoxy)propyl]piperazine

• ChemBase ID: 30398
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: c1(c(OCCCN2CCNCC2)cccc1C)C
• Canonical SMILES: Cc1cccc(c1C)OCCCN1CCNCC1
• InChI: InChI=1S/C15H24N2O/c1-13-5-3-6-15(14(13)2)18-12-4-9-17-10-7-16-8-11-17/h3,5-6,16H,4,7-12H2,1-2H3
• InChIKey: IVFCTCRRFNNDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,3-dimethylphenoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(2,3-dimethylphenoxy)propyl]piperazine
• Synonyms: 1-[3-(2,3-Dimethyl-phenoxy)-propyl]-piperazine

Database IDs

• MDL Number: MFCD02946804
• PubChem SID: 160993705
• PubChem CID: 2299523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86361206
• LogD (pH = 7.4): 0.4850803
• Log P: 2.3850932
• Molar Refractivity: 76.2435 cm^3
• Polarizability: 29.772318 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false