4-[3-(dimethylamino)phenoxy]benzonitrile

• ChemBase ID: 237692
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N#Cc1ccc(Oc2cc(N(C)C)ccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)N(C)C
• InChI: InChI=1S/C15H14N2O/c1-17(2)13-4-3-5-15(10-13)18-14-8-6-12(11-16)7-9-14/h3-10H,1-2H3
• InChIKey: QTNGTUOZQATMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)phenoxy]benzonitrile
• IUPAC Traditional name: 4-[3-(dimethylamino)phenoxy]benzonitrile
• Synonyms: 4-[3-(dimethylamino)phenoxy]benzonitrile

Database IDs

• MDL Number: MFCD13288648
• PubChem SID: 164293602
• PubChem CID: 61229478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4305413
• LogD (pH = 7.4): 3.4375825
• Log P: 3.437673
• Molar Refractivity: 72.449 cm^3
• Polarizability: 27.320398 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.838

Product Information

• Purity: 95%