2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 122805
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: N1(C(c2ccc(cc2)OC)CN)CCN(CC1)C
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCN(CC1)C
• InChI: InChI=1S/C14H23N3O/c1-16-7-9-17(10-8-16)14(11-15)12-3-5-13(18-2)6-4-12/h3-6,14H,7-11,15H2,1-2H3
• InChIKey: HAQHVAVMAGEESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine

Database IDs

• PubChem SID: 162217158
• PubChem CID: 16642443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4381833
• LogD (pH = 7.4): -1.3631047
• Log P: 0.86687416
• Molar Refractivity: 74.734 cm^3
• Polarizability: 29.601398 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true