8-amino-4-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 77021
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(c2cccc(c2OCC1=O)N)CCc1ccccc1
• Canonical SMILES: O=C1COc2c(N1CCc1ccccc1)cccc2N
• InChI: InChI=1S/C16H16N2O2/c17-13-7-4-8-14-16(13)20-11-15(19)18(14)10-9-12-5-2-1-3-6-12/h1-8H,9-11,17H2
• InChIKey: JCBZYCLVXNTXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-4-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-amino-4-(2-phenylethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 8-Amino-4-(2-phenylethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09998379
• PubChem SID: 162041920
• PubChem CID: 26370320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7913783
• LogD (pH = 7.4): 1.8027415
• Log P: 1.8028884
• Molar Refractivity: 78.009 cm^3
• Polarizability: 29.571957 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant