(E)-(2,2-dimethoxyethyl)(phenylmethylidene)amine

• ChemBase ID: 42981
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N(=C\c1ccccc1)/CC(OC)OC
• Canonical SMILES: COC(C/N=C/c1ccccc1)OC
• InChI: InChI=1S/C11H15NO2/c1-13-11(14-2)9-12-8-10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/b12-8+
• InChIKey: BLRLENKSGYQRKH-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2,2-dimethoxyethyl)(phenylmethylidene)amine
• IUPAC Traditional name: (E)-(2,2-dimethoxyethyl)(phenylmethylidene)amine
• Synonyms: 2,2-Dimethoxy-N-(phenylmethylene)-1-ethanamine

Database IDs

• CAS Number: 54879-74-2
• MDL Number: MFCD08056680
• PubChem SID: 162047744
• PubChem CID: 12787404

CALCULATED PROPERTIES

• Acid pKa: 17.908888
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8158835
• LogD (pH = 7.4): 2.1476147
• Log P: 2.1540127
• Molar Refractivity: 56.4204 cm^3
• Polarizability: 21.635305 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%