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

• ChemBase ID: 14824
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c12c(OCC(O1)CNCc1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17NO2/c1-2-6-13(7-3-1)10-17-11-14-12-18-15-8-4-5-9-16(15)19-14/h1-9,14,17H,10-12H2
• InChIKey: GQHPQUJGTWIWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine
• IUPAC Traditional name: benzyl(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine
• Synonyms: Benzyl-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD01815549
• PubChem SID: 160978131
• PubChem CID: 2852555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14395097
• LogD (pH = 7.4): 1.3081006
• Log P: 2.9062152
• Molar Refractivity: 74.0226 cm^3
• Polarizability: 29.451612 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false