(furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine

• ChemBase ID: 122980
• Molecular Formular: C13H23N3O
• Molecular Mass: 237.34122
• Monoisotopic Mass: 237.18411237
• SMILES: N1(CCN(CC1)C)CCCNCc1occc1
• Canonical SMILES: CN1CCN(CC1)CCCNCc1ccco1
• InChI: InChI=1S/C13H23N3O/c1-15-7-9-16(10-8-15)6-3-5-14-12-13-4-2-11-17-13/h2,4,11,14H,3,5-10,12H2,1H3
• InChIKey: KUQJAVXUDNIBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine
• Synonyms: N-(furan-2-ylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine

Database IDs

• PubChem SID: 162217333
• PubChem CID: 28284432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.968637
• LogD (pH = 7.4): -1.6213684
• Log P: 0.51756513
• Molar Refractivity: 70.6315 cm^3
• Polarizability: 27.617813 Å^3
• Polar Surface Area: 31.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true