1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine

• ChemBase ID: 17196
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(Cc2c(O1)cccc2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C13H18N2O/c1-2-4-13-11(3-1)9-12(16-13)10-15-7-5-14-6-8-15/h1-4,12,14H,5-10H2
• InChIKey: DNZIVLPHTKLWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
• Synonyms: 1-((2,3-dihydrobenzofuran-2-yl)methyl)piperazine; 1-(2,3-Dihydro-benzofuran-2-ylmethyl)-piperazine

Database IDs

• MDL Number: MFCD06751853
• PubChem SID: 160980503
• PubChem CID: 3159664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7925726
• LogD (pH = 7.4): -0.45683375
• Log P: 1.3979462
• Molar Refractivity: 64.2755 cm^3
• Polarizability: 25.421432 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false