2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine

• ChemBase ID: 31034
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(OCCO1)ccc(c2)CCN
• Canonical SMILES: NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2
• InChIKey: MJSYUXKKXKFWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-ethylamine

Database IDs

• MDL Number: MFCD04624832
• PubChem SID: 160994341
• PubChem CID: 3747027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1091888
• LogD (pH = 7.4): -1.4058999
• Log P: 0.900808
• Molar Refractivity: 50.2438 cm^3
• Polarizability: 19.764166 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false