[2-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine

• ChemBase ID: 265766
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12cc(C(NC)(C)C)ccc1OCO2
• Canonical SMILES: CNC(c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,12-3)8-4-5-9-10(6-8)14-7-13-9/h4-6,12H,7H2,1-3H3
• InChIKey: ZQOLNFHGRAXKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine
• IUPAC Traditional name: [2-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine
• Synonyms: [2-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine

Database IDs

• MDL Number: MFCD14705844
• PubChem SID: 164321676
• PubChem CID: 19939161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3313907
• LogD (pH = 7.4): -0.29622695
• Log P: 1.8519799
• Molar Refractivity: 54.1299 cm^3
• Polarizability: 21.677212 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%