4-[2-(diethylamino)ethoxy]-2-methylaniline dihydrochloride

• ChemBase ID: 20489
• Molecular Formular: C13H24Cl2N2O
• Molecular Mass: 295.24846
• Monoisotopic Mass: 294.12656876
• SMILES: c1(c(ccc(c1)OCCN(CC)CC)N)C.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc(c(c1)C)N)CC.Cl.Cl
• InChI: InChI=1S/C13H22N2O.2ClH/c1-4-15(5-2)8-9-16-12-6-7-13(14)11(3)10-12;;/h6-7,10H,4-5,8-9,14H2,1-3H3;2*1H
• InChIKey: JTCWSJIWLIDWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]-2-methylaniline dihydrochloride
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]-2-methylaniline dihydrochloride
• Synonyms: N-[2-(4-Amino-3-methylphenoxy)ethyl]-N,N-diethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506381
• PubChem SID: 160983796
• PubChem CID: 46735600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.205048
• LogD (pH = 7.4): 0.23494184
• Log P: 2.2323303
• Molar Refractivity: 69.7791 cm^3
• Polarizability: 26.498716 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false