3-[2-(methylamino)ethoxy]benzonitrile

• ChemBase ID: 273196
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#Cc1cc(OCCNC)ccc1
• Canonical SMILES: CNCCOc1cccc(c1)C#N
• InChI: InChI=1S/C10H12N2O/c1-12-5-6-13-10-4-2-3-9(7-10)8-11/h2-4,7,12H,5-6H2,1H3
• InChIKey: NINXSIIXDZIVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylamino)ethoxy]benzonitrile
• IUPAC Traditional name: 3-[2-(methylamino)ethoxy]benzonitrile
• Synonyms: 3-[2-(methylamino)ethoxy]benzonitrile

Database IDs

• MDL Number: MFCD11199907
• PubChem SID: 164329106
• PubChem CID: 29015060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8642428
• LogD (pH = 7.4): -0.76178706
• Log P: 1.3072673
• Molar Refractivity: 50.9672 cm^3
• Polarizability: 19.886074 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%