4-(oxiran-2-ylmethoxy)aniline

• ChemBase ID: 82223
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O(c1ccc(cc1)N)CC1OC1
• Canonical SMILES: Nc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C9H11NO2/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6,10H2
• InChIKey: ALBWDNPLQOJPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)aniline
• Synonyms: 4-(Oxiran-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD09414705
• PubChem SID: 162069342
• PubChem CID: 21540557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70941263
• LogD (pH = 7.4): 0.8262003
• Log P: 0.8279152
• Molar Refractivity: 45.9663 cm^3
• Polarizability: 17.633999 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic