4-(4-amino-3-methylphenoxy)benzonitrile

• ChemBase ID: 263292
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: N#Cc1ccc(Oc2cc(c(cc2)N)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C14H12N2O/c1-10-8-13(6-7-14(10)16)17-12-4-2-11(9-15)3-5-12/h2-8H,16H2,1H3
• InChIKey: AVKCCTDAMNJPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-methylphenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-amino-3-methylphenoxy)benzonitrile
• Synonyms: 4-(4-amino-3-methylphenoxy)benzonitrile

Database IDs

• MDL Number: MFCD11650936
• PubChem SID: 164319202
• PubChem CID: 43363917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9995444
• LogD (pH = 7.4): 3.013938
• Log P: 3.0141246
• Molar Refractivity: 67.762 cm^3
• Polarizability: 25.396923 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%