3-[(2-methoxyethyl)amino]propanenitrile

• ChemBase ID: 24405
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N#CCCNCCOC
• Canonical SMILES: COCCNCCC#N
• InChI: InChI=1S/C6H12N2O/c1-9-6-5-8-4-2-3-7/h8H,2,4-6H2,1H3
• InChIKey: CNZQGODWWMVZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-methoxyethyl)amino]propanenitrile
• Synonyms: 3-[(2-Methoxyethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD10687307
• PubChem SID: 160987712
• PubChem CID: 12220835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3239264
• LogD (pH = 7.4): -0.7525876
• Log P: -0.46690908
• Molar Refractivity: 35.5002 cm^3
• Polarizability: 13.847513 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%