(2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid

• ChemBase ID: 191150
• Molecular Formular: C26H33NO8
• Molecular Mass: 487.54212
• Monoisotopic Mass: 487.22061702
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNCc1cc2c(OCO2)cc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccccc1C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO4.C2H2O4/c1-23(2)16-24(11-13-29-23,19-6-4-5-7-20(19)26-3)10-12-25-15-18-8-9-21-22(14-18)28-17-27-21;3-1(4)2(5)6/h4-9,14,25H,10-13,15-17H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: HAHVJAIXUUVCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine; oxalic acid

Database IDs

• PubChem SID: 164247060
• PubChem CID: 2937801

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72005117
• LogD (pH = 7.4): 1.6627634
• Log P: 3.9165614
• Molar Refractivity: 113.1347 cm^3
• Polarizability: 44.727913 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds