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

• ChemBase ID: 34920
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(Cc2ccccc2)CCC(NCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O2/c1-2-4-16(5-3-1)14-22-10-8-18(9-11-22)21-13-17-6-7-19-20(12-17)24-15-23-19/h1-7,12,18,21H,8-11,13-15H2
• InChIKey: WXWMMFLCDASCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzylpiperidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzylpiperidin-4-amine
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-1-benzylpiperidin-4-amine

Database IDs

• MDL Number: MFCD01653663
• PubChem SID: 160998227
• PubChem CID: 17606482

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2091396
• LogD (pH = 7.4): 0.2183043
• Log P: 2.9061074
• Molar Refractivity: 95.1366 cm^3
• Polarizability: 37.612343 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false