N-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 242962
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c12cc(NC/C=C/c3ccccc3)ccc1OCCO2
• Canonical SMILES: c1ccc(cc1)/C=C/CNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17NO2/c1-2-5-14(6-3-1)7-4-10-18-15-8-9-16-17(13-15)20-12-11-19-16/h1-9,13,18H,10-12H2/b7-4+
• InChIKey: MGDYQXNAHHLFFD-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: N-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: N-[(2E)-3-phenylprop-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD04539289
• PubChem SID: 164298872
• PubChem CID: 2535085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1438928
• LogD (pH = 7.4): 3.291299
• Log P: 3.2935452
• Molar Refractivity: 82.1404 cm^3
• Polarizability: 30.740377 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.066

Product Information

• Purity: 95%