(2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl)amine

• ChemBase ID: 310961
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c12c(OCO1)ccc(c2)CNC(COC)C
• Canonical SMILES: COCC(NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H17NO3/c1-9(7-14-2)13-6-10-3-4-11-12(5-10)16-8-15-11/h3-5,9,13H,6-8H2,1-2H3
• InChIKey: ADEAKWCDCFOHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(1-methoxypropan-2-yl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)(2-methoxy-1-methylethyl)amine

Database IDs

• CAS Number: 418780-46-8
• MDL Number: MFCD01454691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4974852
• LogD (pH = 7.4): -0.0022980545
• Log P: 1.5244277
• Molar Refractivity: 60.5352 cm^3
• Polarizability: 24.215294 Å^3
• Polar Surface Area: 39.72 Å^2