4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 30810
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O1C(COc2ccc(N)cc2)CCC1
• Canonical SMILES: Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C11H15NO2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11H,1-2,7-8,12H2
• InChIKey: BDTTYRMUFWQXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)aniline
• Synonyms: 4-(Tetrahydro-furan-2-ylmethoxy)-phenylamine; 4-(tetrahydrofuran-2-ylmethoxy)aniline

Database IDs

• CAS Number: 91246-63-8
• MDL Number: MFCD06801285
• PubChem SID: 160994117
• PubChem CID: 6484165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2733272
• LogD (pH = 7.4): 1.4032977
• Log P: 1.4052377
• Molar Refractivity: 55.4763 cm^3
• Polarizability: 21.313473 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false