2-(2-aminophenoxy)propanenitrile

• ChemBase ID: 242303
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N#CC(Oc1c(N)cccc1)C
• Canonical SMILES: N#CC(Oc1ccccc1N)C
• InChI: InChI=1S/C9H10N2O/c1-7(6-10)12-9-5-3-2-4-8(9)11/h2-5,7H,11H2,1H3
• InChIKey: LHBLGQAYNDKKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenoxy)propanenitrile
• IUPAC Traditional name: 2-(2-aminophenoxy)propanenitrile
• Synonyms: 2-(2-aminophenoxy)propanenitrile

Database IDs

• MDL Number: MFCD16077305
• PubChem SID: 164298213
• PubChem CID: 61690116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0744777
• LogD (pH = 7.4): 1.0911285
• Log P: 1.0913451
• Molar Refractivity: 46.7794 cm^3
• Polarizability: 17.510788 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%