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

• ChemBase ID: 311075
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(OCO1)ccc(c2)CNC(C)C
• Canonical SMILES: CC(NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)12-6-9-3-4-10-11(5-9)14-7-13-10/h3-5,8,12H,6-7H2,1-2H3
• InChIKey: WHKUSTNUIKQFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(propan-2-yl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(isopropyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)isopropylamine

Database IDs

• CAS Number: 68291-92-9
• MDL Number: MFCD02040873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2543672
• LogD (pH = 7.4): -0.21429946
• Log P: 1.9282111
• Molar Refractivity: 54.2403 cm^3
• Polarizability: 21.67809 Å^3
• Polar Surface Area: 30.49 Å^2