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

• ChemBase ID: 35582
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C13H21N3O/c1-17-13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
• InChIKey: AOPSZOVWAGGDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20529-26-4
• MDL Number: MFCD03030390
• PubChem SID: 160998889
• PubChem CID: 1256108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4317176
• LogD (pH = 7.4): -0.98534447
• Log P: 0.97375417
• Molar Refractivity: 70.9497 cm^3
• Polarizability: 27.364342 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%