ethyl 3-({[4-(diethylamino)phenyl]methyl}amino)propanoate

• ChemBase ID: 24300
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: C(=O)(CCNCc1ccc(N(CC)CC)cc1)OCC
• Canonical SMILES: CCOC(=O)CCNCc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C16H26N2O2/c1-4-18(5-2)15-9-7-14(8-10-15)13-17-12-11-16(19)20-6-3/h7-10,17H,4-6,11-13H2,1-3H3
• InChIKey: IZJCAHXKXUKDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({[4-(diethylamino)phenyl]methyl}amino)propanoate
• IUPAC Traditional name: ethyl 3-({[4-(diethylamino)phenyl]methyl}amino)propanoate
• Synonyms: Ethyl 3-{[4-(diethylamino)benzyl]amino}propanoate

Database IDs

• MDL Number: MFCD10687265
• PubChem SID: 160987607
• PubChem CID: 28307000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7547186
• LogD (pH = 7.4): 0.83786327
• Log P: 2.5709524
• Molar Refractivity: 83.5335 cm^3
• Polarizability: 32.173798 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false