4-(3-aminophenoxy)butanenitrile

• ChemBase ID: 260388
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#CCCCOc1cc(N)ccc1
• Canonical SMILES: N#CCCCOc1cccc(c1)N
• InChI: InChI=1S/C10H12N2O/c11-6-1-2-7-13-10-5-3-4-9(12)8-10/h3-5,8H,1-2,7,12H2
• InChIKey: YCURMYBAXCTAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803113
• PubChem SID: 164316298
• PubChem CID: 427603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0388515
• LogD (pH = 7.4): 1.048135
• Log P: 1.0482547
• Molar Refractivity: 51.7399 cm^3
• Polarizability: 19.351513 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%