N-{[2-(methoxymethyl)phenyl]methyl}-1,3-benzoxazol-2-amine

• ChemBase ID: 272394
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(nc2c(o1)cccc2)NCc1c(COC)cccc1
• Canonical SMILES: COCc1ccccc1CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H16N2O2/c1-19-11-13-7-3-2-6-12(13)10-17-16-18-14-8-4-5-9-15(14)20-16/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: QNCQNQXDEPMRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(methoxymethyl)phenyl]methyl}-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-{[2-(methoxymethyl)phenyl]methyl}-1,3-benzoxazol-2-amine
• Synonyms: N-{[2-(methoxymethyl)phenyl]methyl}-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD11830202
• PubChem SID: 164328304
• PubChem CID: 34002963

CALCULATED PROPERTIES

• Acid pKa: 12.071145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.077122
• LogD (pH = 7.4): 3.0771344
• Log P: 3.0771434
• Molar Refractivity: 78.5699 cm^3
• Polarizability: 30.77479 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.082

Product Information

• Purity: 95%