3-(5,5-dimethyl-1,3-dioxan-2-yl)aniline

• ChemBase ID: 56021
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C1(OCC(CO1)(C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C1OCC(CO1)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2)7-14-11(15-8-12)9-4-3-5-10(13)6-9/h3-6,11H,7-8,13H2,1-2H3
• InChIKey: MFWSGQYPCLNFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3-dioxan-2-yl)aniline
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3-dioxan-2-yl)aniline
• Synonyms: 3-(5,5-dimethyl-1,3-dioxan-2-yl)aniline; [3-(5,5-Dimethyl-1,3-dioxan-2-yl)phenyl]amine

Database IDs

• CAS Number: 51226-12-1
• MDL Number: MFCD12197693
• PubChem SID: 162060784
• PubChem CID: 37979320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1452682
• LogD (pH = 7.4): 2.158932
• Log P: 2.159109
• Molar Refractivity: 59.7623 cm^3
• Polarizability: 23.16174 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