3-amino-4-ethoxybenzonitrile

• ChemBase ID: 263279
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N#Cc1cc(c(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1N)C#N
• InChI: InChI=1S/C9H10N2O/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5H,2,11H2,1H3
• InChIKey: DVPQVOPYTZSSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethoxybenzonitrile
• IUPAC Traditional name: 3-amino-4-ethoxybenzonitrile
• Synonyms: 3-amino-4-ethoxybenzonitrile

Database IDs

• MDL Number: MFCD12189625
• PubChem SID: 164319189
• PubChem CID: 43518208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1988
• LogD (pH = 7.4): 1.1995432
• Log P: 1.1995528
• Molar Refractivity: 47.6918 cm^3
• Polarizability: 17.656187 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%