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

• ChemBase ID: 20488
• Molecular Formular: C11H20Cl2N2O
• Molecular Mass: 267.1953
• Monoisotopic Mass: 266.09526863
• SMILES: c1c(c(cc(c1)OCCN(C)C)C)N.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc(c(c1)C)N)C.Cl.Cl
• InChI: InChI=1S/C11H18N2O.2ClH/c1-9-8-10(4-5-11(9)12)14-7-6-13(2)3;;/h4-5,8H,6-7,12H2,1-3H3;2*1H
• InChIKey: XAGAWYKNLGRUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09879186
• PubChem SID: 160983795
• PubChem CID: 45075288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7059385
• LogD (pH = 7.4): 0.046250105
• Log P: 1.5187145
• Molar Refractivity: 60.2819 cm^3
• Polarizability: 22.808477 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false