3-(4-aminophenoxy)-N,N-dimethylaniline

• ChemBase ID: 20139
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1c(N(C)C)cccc1Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C14H16N2O/c1-16(2)12-4-3-5-14(10-12)17-13-8-6-11(15)7-9-13/h3-10H,15H2,1-2H3
• InChIKey: CIKCSTNDCHSSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenoxy)-N,N-dimethylaniline
• IUPAC Traditional name: 3-(4-aminophenoxy)-N,N-dimethylaniline
• Synonyms: N-[3-(4-Aminophenoxy)phenyl]-N,N-dimethylamine

Database IDs

• CAS Number: 56705-87-4
• MDL Number: MFCD08686834
• PubChem SID: 160983446
• PubChem CID: 12096497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7196803
• LogD (pH = 7.4): 2.752223
• Log P: 2.752651
• Molar Refractivity: 71.4278 cm^3
• Polarizability: 26.635056 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false