N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-4-amine

• ChemBase ID: 13370
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(cc2c(cc1)OCO2)CNC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H20N2O2/c1-16-6-4-12(5-7-16)15-9-11-2-3-13-14(8-11)18-10-17-13/h2-3,8,12,15H,4-7,9-10H2,1H3
• InChIKey: PMZJBCZZCJVNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-4-amine
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(1-methyl-piperidin-4-yl)-amine

Database IDs

• MDL Number: MFCD02051542
• PubChem SID: 160976677
• PubChem CID: 784664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9406383
• LogD (pH = 7.4): -1.5112599
• Log P: 1.1816342
• Molar Refractivity: 70.524 cm^3
• Polarizability: 28.002037 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false