4-[(2-methoxyethyl)amino]benzonitrile

• ChemBase ID: 265860
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#Cc1ccc(NCCOC)cc1
• Canonical SMILES: COCCNc1ccc(cc1)C#N
• InChI: InChI=1S/C10H12N2O/c1-13-7-6-12-10-4-2-9(8-11)3-5-10/h2-5,12H,6-7H2,1H3
• InChIKey: SHRMGYFIADUFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethyl)amino]benzonitrile
• IUPAC Traditional name: 4-[(2-methoxyethyl)amino]benzonitrile
• Synonyms: 4-[(2-methoxyethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11135500
• PubChem SID: 164321770
• PubChem CID: 28411076

CALCULATED PROPERTIES

• Acid pKa: 18.965473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2550161
• LogD (pH = 7.4): 1.255143
• Log P: 1.2551446
• Molar Refractivity: 53.0169 cm^3
• Polarizability: 19.511919 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%