N-[2H-1,3-benzodioxol-5-yl(phenyl)methyl]-2,2-dimethyloxan-4-amine

• ChemBase ID: 222330
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1(C(NC2CC(OCC2)(C)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: CC1(C)OCCC(C1)NC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-21(2)13-17(10-11-25-21)22-20(15-6-4-3-5-7-15)16-8-9-18-19(12-16)24-14-23-18/h3-9,12,17,20,22H,10-11,13-14H2,1-2H3
• InChIKey: UNXPLMJNVBBABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2H-1,3-benzodioxol-5-yl(phenyl)methyl]-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-[2H-1,3-benzodioxol-5-yl(phenyl)methyl]-2,2-dimethyloxan-4-amine

Database IDs

• PubChem SID: 164278240
• PubChem CID: 42648997

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5137479
• LogD (pH = 7.4): 1.9028246
• Log P: 3.5974061
• Molar Refractivity: 96.8882 cm^3
• Polarizability: 38.604984 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds