(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

• ChemBase ID: 62040
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(cc(c(c1)CN)C)OCCO2
• Canonical SMILES: NCc1cc2OCCOc2cc1C
• InChI: InChI=1S/C10H13NO2/c1-7-4-9-10(5-8(7)6-11)13-3-2-12-9/h4-5H,2-3,6,11H2,1H3
• InChIKey: QAILQHJDHDCILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• IUPAC Traditional name: (7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• Synonyms: C-(7-Methyl-2,3-dihydro-benzo[1,4]dioxin-6-yl)-methylamine

Database IDs

• MDL Number: MFCD09028285
• PubChem SID: 162027779
• PubChem CID: 16766585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8549361
• LogD (pH = 7.4): -0.8608531
• Log P: 1.1255682
• Molar Refractivity: 50.53 cm^3
• Polarizability: 19.76139 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false