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

• ChemBase ID: 187071
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c12c(OCO1)ccc(c2)CNC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H21NO3/c1-15(2)8-12(5-6-19-15)16-9-11-3-4-13-14(7-11)18-10-17-13/h3-4,7,12,16H,5-6,8-10H2,1-2H3
• InChIKey: NMTGAWVQWKLGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242981
• PubChem CID: 3149167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3759326
• LogD (pH = 7.4): -0.3783002
• Log P: 1.8131659
• Molar Refractivity: 72.6054 cm^3
• Polarizability: 29.00918 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds