2-(4-methylpiperazin-1-yl)-1-phenylethan-1-amine

• ChemBase ID: 76198
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CC(c2ccccc2)N)CCN(CC1)C
• Canonical SMILES: NC(c1ccccc1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-7-9-16(10-8-15)11-13(14)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3
• InChIKey: UXNGEVJNOQJIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-1-phenylethanamine
• Synonyms: 2-(4-methylpiperazin-1-yl)-1-phenylethan-1-amine; 2-(4-Methylpiperazinyl)-1-phenylethylamine

Database IDs

• MDL Number: MFCD01862534
• PubChem SID: 162041106
• PubChem CID: 3367074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3535166
• LogD (pH = 7.4): -1.2602373
• Log P: 1.0245454
• Molar Refractivity: 68.2708 cm^3
• Polarizability: 27.11674 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 0.274

Safety Information

• Storage Warning: Toxic/Corrosive

Product Information

• Purity: 95%