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

• ChemBase ID: 15169
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c12c(ccc(c1)C(CC)N)OCCO2
• Canonical SMILES: CCC(c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C11H15NO2/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9H,2,5-6,12H2,1H3
• InChIKey: XFJGCUXFYPRSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010011
• PubChem SID: 160978476
• PubChem CID: 3146113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4526324
• LogD (pH = 7.4): -0.66866696
• Log P: 1.5512441
• Molar Refractivity: 54.4316 cm^3
• Polarizability: 21.68029 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.856

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%