3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline

• ChemBase ID: 55945
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C1(OC(C(O1)(C)C)(C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3
• InChIKey: LHQLVZPDWVBYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
• IUPAC Traditional name: 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
• Synonyms: [3-(4,4,5,5-Tetramethyl-1,3-dioxolan-2-yl)phenyl]-amine; 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline

Database IDs

• CAS Number: 51226-15-4
• MDL Number: MFCD03017997
• PubChem SID: 162060708
• PubChem CID: 778106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.507415
• LogD (pH = 7.4): 2.5215938
• Log P: 2.5217776
• Molar Refractivity: 64.2516 cm^3
• Polarizability: 25.003826 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false