1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(propan-2-yl)piperazine dihydrochloride

• ChemBase ID: 182148
• Molecular Formular: C16H26Cl2N2O2
• Molecular Mass: 349.29584
• Monoisotopic Mass: 348.13713344
• SMILES: N1(CCN(CC2Oc3c(OC2)cccc3)CC1)C(C)C.Cl.Cl
• Canonical SMILES: CC(N1CCN(CC1)CC1COc2c(O1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C16H24N2O2.2ClH/c1-13(2)18-9-7-17(8-10-18)11-14-12-19-15-5-3-4-6-16(15)20-14;;/h3-6,13-14H,7-12H2,1-2H3;2*1H
• InChIKey: VFTHNQSRSBBYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(propan-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-isopropylpiperazine dihydrochloride

Database IDs

• PubChem SID: 164238058
• PubChem CID: 45927046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69622463
• LogD (pH = 7.4): 1.0541137
• Log P: 2.1852925
• Molar Refractivity: 79.9222 cm^3
• Polarizability: 31.69564 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds