7-(benzyloxy)-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 802984
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C1(COc2cc(ccc2C1)OCc1ccccc1)N
• Canonical SMILES: NC1COc2c(C1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C16H17NO2/c17-14-8-13-6-7-15(9-16(13)19-11-14)18-10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11,17H2
• InChIKey: GPQRGIQSIPMIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 7-(benzyloxy)-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 7-(BENZYLOXY)CHROMAN-3-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27001795
• LogD (pH = 7.4): 0.8672519
• Log P: 2.685048
• Molar Refractivity: 74.5266 cm^3
• Polarizability: 29.367647 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%