N-[(dimethyl-1,2-oxazol-4-yl)methyl]aniline

• ChemBase ID: 232007
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c(onc1C)C)CNc1ccccc1
• Canonical SMILES: Cc1onc(c1CNc1ccccc1)C
• InChI: InChI=1S/C12H14N2O/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
• InChIKey: PLGGMHVUVNKJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]aniline
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]aniline
• Synonyms: (3,5-Dimethyl-isoxazol-4-ylmethyl)-phenyl-amine

Database IDs

• MDL Number: MFCD04124300
• PubChem SID: 164287917
• PubChem CID: 1471886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8579988
• LogD (pH = 7.4): 1.8658726
• Log P: 1.865974
• Molar Refractivity: 62.0476 cm^3
• Polarizability: 22.406816 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%