4-[2-(diethylamino)ethoxy]-3-methoxybenzonitrile

• ChemBase ID: 258257
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N#Cc1cc(c(cc1)OCCN(CC)CC)OC
• Canonical SMILES: CCN(CCOc1ccc(cc1OC)C#N)CC
• InChI: InChI=1S/C14H20N2O2/c1-4-16(5-2)8-9-18-13-7-6-12(11-15)10-14(13)17-3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: CEFFQAJWMQKPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]-3-methoxybenzonitrile
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]-3-methoxybenzonitrile
• Synonyms: 4-[2-(diethylamino)ethoxy]-3-methoxybenzonitrile

Database IDs

• MDL Number: MFCD09706834
• PubChem SID: 164314167
• PubChem CID: 20987364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0552642
• LogD (pH = 7.4): 0.41474503
• Log P: 2.24626
• Molar Refractivity: 72.2223 cm^3
• Polarizability: 27.927643 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%