4-(4-aminophenoxy)-3-methoxybenzonitrile

• ChemBase ID: 267289
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: N#Cc1cc(c(Oc2ccc(N)cc2)cc1)OC
• Canonical SMILES: COc1cc(C#N)ccc1Oc1ccc(cc1)N
• InChI: InChI=1S/C14H12N2O2/c1-17-14-8-10(9-15)2-7-13(14)18-12-5-3-11(16)4-6-12/h2-8H,16H2,1H3
• InChIKey: OBHXQYWPLSEXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)-3-methoxybenzonitrile
• IUPAC Traditional name: 4-(4-aminophenoxy)-3-methoxybenzonitrile
• Synonyms: 4-(4-aminophenoxy)-3-methoxybenzonitrile

Database IDs

• MDL Number: MFCD11132457
• PubChem SID: 164323199
• PubChem CID: 28401721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3271859
• LogD (pH = 7.4): 2.3428288
• Log P: 2.343032
• Molar Refractivity: 69.184 cm^3
• Polarizability: 26.141518 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%