1-[1-(3-methoxyphenyl)ethyl]piperazine

• ChemBase ID: 270530
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C(c2cc(OC)ccc2)C)CCNCC1
• Canonical SMILES: COc1cccc(c1)C(N1CCNCC1)C
• InChI: InChI=1S/C13H20N2O/c1-11(15-8-6-14-7-9-15)12-4-3-5-13(10-12)16-2/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: WQVUGNKAOOHKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methoxyphenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(3-methoxyphenyl)ethyl]piperazine
• Synonyms: 1-[1-(3-methoxyphenyl)ethyl]piperazine

Database IDs

• MDL Number: MFCD05187338
• PubChem SID: 164326440
• PubChem CID: 5153594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5693313
• LogD (pH = 7.4): -0.22816262
• Log P: 1.637618
• Molar Refractivity: 66.2381 cm^3
• Polarizability: 26.233662 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%