benzyl(2,2-diethoxyethyl)amine

• ChemBase ID: 91844
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: N(Cc1ccccc1)CC(OCC)OCC
• Canonical SMILES: CCOC(OCC)CNCc1ccccc1
• InChI: InChI=1S/C13H21NO2/c1-3-15-13(16-4-2)11-14-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3
• InChIKey: SXFVQTYQHWRYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2,2-diethoxyethyl)amine
• IUPAC Traditional name: benzyl(2,2-diethoxyethyl)amine
• Synonyms: N-Benzyl-N-(2,2-diethoxyethyl)amine; (Benzylamino)acetaldehyde diethyl acetal; N-benzyl-N-(2,2-diethoxyethyl)amine; N-Benzylaminoacetaldehyde diethyl acetal; N-苄基氨基乙醛缩二乙醇

Database IDs

• CAS Number: 61190-10-1
• MDL Number: MFCD00051599
• Beilstein Number: 2694610
• PubChem SID: 162078542
• PubChem CID: 521961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26515624
• LogD (pH = 7.4): 1.432149
• Log P: 2.4771376
• Molar Refractivity: 65.6278 cm^3
• Polarizability: 26.133219 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C/1mm; 116°C/1mm
• Refractive Index: 1.4890

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%