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

• ChemBase ID: 122334
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(C(c2ccccc2)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1ccccc1)N1CCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-7-9-16(10-8-15)13(11-14)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3
• InChIKey: VHZHFHXITHQLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216687
• PubChem CID: 3159616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.266172
• LogD (pH = 7.4): -1.2026069
• Log P: 1.0245454
• Molar Refractivity: 68.2708 cm^3
• Polarizability: 27.116676 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true