2-(4-phenylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 118323
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(CCN(CC1)CCN)c1ccccc1
• Canonical SMILES: NCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H19N3/c13-6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12/h1-5H,6-11,13H2
• InChIKey: JQIZYQKCPLKROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-yl)ethanamine
• Synonyms: [2-(4-phenylpiperazin-1-yl)ethyl]amine; 2-(4-phenylpiperazin-1-yl)ethanamine

Database IDs

• CAS Number: 21091-61-2
• MDL Number: MFCD03030396
• PubChem SID: 162089905
• PubChem CID: 4742503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3253644
• LogD (pH = 7.4): -0.8317987
• Log P: 1.1314255
• Molar Refractivity: 64.4865 cm^3
• Polarizability: 24.871397 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.43
• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%; 95+%; 98%