4-(2,2-diethoxyethyl)aniline

• ChemBase ID: 238740
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C(Cc1ccc(N)cc1)(OCC)OCC
• Canonical SMILES: CCOC(Cc1ccc(cc1)N)OCC
• InChI: InChI=1S/C12H19NO2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-8,12H,3-4,9,13H2,1-2H3
• InChIKey: IPYRJQIMOSQDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-diethoxyethyl)aniline
• IUPAC Traditional name: 4-(2,2-diethoxyethyl)aniline
• Synonyms: 4-(2,2-diethoxyethyl)aniline

Database IDs

• MDL Number: MFCD22378622
• PubChem SID: 164294650
• PubChem CID: 71756227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0359046
• LogD (pH = 7.4): 2.0720932
• Log P: 2.0725749
• Molar Refractivity: 62.4692 cm^3
• Polarizability: 23.819786 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%