(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amine

• ChemBase ID: 12755
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1ccc2c(c1)OC(CO2)CNC
• Canonical SMILES: CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
• InChIKey: RPZMFKMYOVWSQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine; (2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-methyl-amine

Database IDs

• CAS Number: 2242-31-1
• MDL Number: MFCD01659517
• PubChem SID: 160976062
• PubChem CID: 16714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9353573
• LogD (pH = 7.4): -0.6275857
• Log P: 1.181742
• Molar Refractivity: 49.41 cm^3
• Polarizability: 19.84326 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false