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

• ChemBase ID: 17997
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c12cc(C(Cc3ccccc3)N)ccc1OCCO2
• Canonical SMILES: NC(c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C16H17NO2/c17-14(10-12-4-2-1-3-5-12)13-6-7-15-16(11-13)19-9-8-18-15/h1-7,11,14H,8-10,17H2
• InChIKey: QGVBKZRNJLJGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02046526
• PubChem SID: 160981304
• PubChem CID: 2758368

CALCULATED PROPERTIES

• Polarizability: 29.369862 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.313052
• LogD (pH = 7.4): 0.5344232
• Log P: 2.685048
• Molar Refractivity: 74.5266 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false