[2-(diethylamino)ethyl][2-(4-ethylphenoxy)ethyl]amine

• ChemBase ID: 28811
• Molecular Formular: C16H28N2O
• Molecular Mass: 264.40632
• Monoisotopic Mass: 264.22016353
• SMILES: N(CCNCCOc1ccc(cc1)CC)(CC)CC
• Canonical SMILES: CCN(CCNCCOc1ccc(cc1)CC)CC
• InChI: InChI=1S/C16H28N2O/c1-4-15-7-9-16(10-8-15)19-14-12-17-11-13-18(5-2)6-3/h7-10,17H,4-6,11-14H2,1-3H3
• InChIKey: YGMRKQNRNRRYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl][2-(4-ethylphenoxy)ethyl]amine
• IUPAC Traditional name: [2-(diethylamino)ethyl][2-(4-ethylphenoxy)ethyl]amine
• Synonyms: N1,N1-diethyl-N2-[2-(4-ethylphenoxy)ethyl]-1,2-ethanediamine

Database IDs

• MDL Number: MFCD10687520
• PubChem SID: 160992118
• PubChem CID: 28307971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3644589
• LogD (pH = 7.4): 1.0665083
• Log P: 3.1414216
• Molar Refractivity: 82.4041 cm^3
• Polarizability: 32.434452 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false