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

• ChemBase ID: 282593
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O1C(COc2c1cccc2)(CN)C
• Canonical SMILES: NCC1(C)COc2c(O1)cccc2
• InChI: InChI=1S/C10H13NO2/c1-10(6-11)7-12-8-4-2-3-5-9(8)13-10/h2-5H,6-7,11H2,1H3
• InChIKey: WLYCDJUUOAIBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
• IUPAC Traditional name: (2-methyl-3H-1,4-benzodioxin-2-yl)methanamine
• Synonyms: (2-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)methanamine

Database IDs

• MDL Number: MFCD09882229
• PubChem SID: 180668124
• PubChem CID: 14838423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8998135
• LogD (pH = 7.4): -0.66134125
• Log P: 1.0297383
• Molar Refractivity: 49.2736 cm^3
• Polarizability: 19.84309 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%