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

• ChemBase ID: 34918
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c12c(OCO1)ccc(c2)CNC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H22N2O2/c1-2-17-7-5-13(6-8-17)16-10-12-3-4-14-15(9-12)19-11-18-14/h3-4,9,13,16H,2,5-8,10-11H2,1H3
• InChIKey: QFEAWYUHUIPEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01653776
• PubChem SID: 160998225
• PubChem CID: 784497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7977467
• LogD (pH = 7.4): -1.3369576
• Log P: 1.5384423
• Molar Refractivity: 75.2726 cm^3
• Polarizability: 29.844957 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false