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

• ChemBase ID: 18882
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc2c(OCCO2)cc1)C(N)C(C)C
• Canonical SMILES: CC(C(c1ccc2c(c1)OCCO2)N)C
• InChI: InChI=1S/C12H17NO2/c1-8(2)12(13)9-3-4-10-11(7-9)15-6-5-14-10/h3-4,7-8,12H,5-6,13H2,1-2H3
• InChIKey: XEPNGVDTSFPMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine; 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-methyl-propylamine

Database IDs

• MDL Number: MFCD06655926
• PubChem SID: 160982189
• PubChem CID: 4962508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0909419
• LogD (pH = 7.4): -0.3482079
• Log P: 1.916217
• Molar Refractivity: 58.9032 cm^3
• Polarizability: 23.523045 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.255

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%