2-methyl-4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 20505
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)OCC1OCCC1)N)C
• Canonical SMILES: Nc1ccc(cc1C)OCC1CCCO1
• InChI: InChI=1S/C12H17NO2/c1-9-7-10(4-5-12(9)13)15-8-11-3-2-6-14-11/h4-5,7,11H,2-3,6,8,13H2,1H3
• InChIKey: AVZSQNHTFMVTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 2-methyl-4-(oxolan-2-ylmethoxy)aniline
• Synonyms: 2-Methyl-4-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• CAS Number: 926259-32-7
• MDL Number: MFCD08688397
• PubChem SID: 160983812
• PubChem CID: 16773973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.816323
• LogD (pH = 7.4): 1.9172065
• Log P: 1.918659
• Molar Refractivity: 60.5175 cm^3
• Polarizability: 23.077759 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