(2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-methylpentyl]amine

• ChemBase ID: 200780
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(occc1)C(C(C)C)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C(c1ccco1)CCNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H23NO3/c1-13(2)15(16-4-3-9-20-16)7-8-19-11-14-5-6-17-18(10-14)22-12-21-17/h3-6,9-10,13,15,19H,7-8,11-12H2,1-2H3
• InChIKey: HRNCAYFDDOIXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-methylpentyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-methylpentyl]amine

Database IDs

• PubChem SID: 164256690
• PubChem CID: 4261395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43037188
• LogD (pH = 7.4): 1.4674723
• Log P: 3.613431
• Molar Refractivity: 85.2076 cm^3
• Polarizability: 33.58494 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds