2-[4-(2-methoxyphenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117274
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2c(OC)cccc2)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C13H21N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
• InChIKey: NDVVQPVEUGLAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethylamine

Database IDs

• MDL Number: MFCD00920301
• PubChem SID: 162102459
• PubChem CID: 10399186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2513638
• LogD (pH = 7.4): -0.9746442
• Log P: 0.97375417
• Molar Refractivity: 70.9497 cm^3
• Polarizability: 27.366537 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.384

Product Information

• Purity: 95+%