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

• ChemBase ID: 265764
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12cc(C(CN)(C)C)ccc1OCO2
• Canonical SMILES: NCC(c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,6-12)8-3-4-9-10(5-8)14-7-13-9/h3-5H,6-7,12H2,1-2H3
• InChIKey: CGZCCWRCOLWZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD12774756
• PubChem SID: 164321674
• PubChem CID: 47002511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2337552
• LogD (pH = 7.4): -0.2924849
• Log P: 1.7538826
• Molar Refractivity: 53.923 cm^3
• Polarizability: 21.601673 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.196

Product Information

• Purity: 95%