3-(1,3-dioxan-2-yl)aniline

• ChemBase ID: 77185
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O1CCCOC1c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)C1OCCCO1
• InChI: InChI=1S/C10H13NO2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6,11H2
• InChIKey: LOIMKZYNBRCYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxan-2-yl)aniline
• IUPAC Traditional name: 3-(1,3-dioxan-2-yl)aniline
• Synonyms: 3-(1,3-Dioxan-2-yl)aniline 97%

Database IDs

• CAS Number: 168551-56-2
• MDL Number: MFCD02853017
• PubChem SID: 162042059
• PubChem CID: 601607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.17483
• LogD (pH = 7.4): 1.1872729
• Log P: 1.187434
• Molar Refractivity: 51.003 cm^3
• Polarizability: 19.48003 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant