4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]aniline

• ChemBase ID: 77013
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: O1C(CCC1)CN1CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C15H23N3O/c16-13-3-5-14(6-4-13)18-9-7-17(8-10-18)12-15-2-1-11-19-15/h3-6,15H,1-2,7-12,16H2
• InChIKey: PJKUCJAXOWTHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]aniline
• Synonyms: 4-[4-(Tetrahydrofuran-2-ylmethyl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD09907339
• PubChem SID: 162041912
• PubChem CID: 24279189

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3197312
• LogD (pH = 7.4): 0.7882581
• Log P: 1.5180724
• Molar Refractivity: 79.4918 cm^3
• Polarizability: 29.944363 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant