4-N-[(2-ethoxyphenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 29664
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: c1(CNc2ccc(N(CC)CC)cc2)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C19H26N2O/c1-4-21(5-2)18-13-11-17(12-14-18)20-15-16-9-7-8-10-19(16)22-6-3/h7-14,20H,4-6,15H2,1-3H3
• InChIKey: AQFCKLGOVKQFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[(2-ethoxyphenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 4-N-[(2-ethoxyphenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine
• Synonyms: N1-(2-ethoxybenzyl)-N4,N4-diethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD10688253
• PubChem SID: 160992971
• PubChem CID: 28309055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2706814
• LogD (pH = 7.4): 3.866175
• Log P: 4.1912937
• Molar Refractivity: 96.002 cm^3
• Polarizability: 35.801777 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false