4-N-[2-(3,5-dimethylphenoxy)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 29605
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: c1(N(CC)CC)ccc(NCCOc2cc(cc(c2)C)C)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCCOc1cc(C)cc(c1)C)CC
• InChI: InChI=1S/C20H28N2O/c1-5-22(6-2)19-9-7-18(8-10-19)21-11-12-23-20-14-16(3)13-17(4)15-20/h7-10,13-15,21H,5-6,11-12H2,1-4H3
• InChIKey: UUNLALZWWDZFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[2-(3,5-dimethylphenoxy)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 4-N-[2-(3,5-dimethylphenoxy)ethyl]-1-N,1-N-diethylbenzene-1,4-diamine
• Synonyms: N1-[2-(3,5-dimethylphenoxy)ethyl]-N4,N4-diethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD10688200
• PubChem SID: 160992912
• PubChem CID: 28308954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0031202
• LogD (pH = 7.4): 4.604698
• Log P: 4.938576
• Molar Refractivity: 100.8122 cm^3
• Polarizability: 37.493237 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